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First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitrideBy Li, Shujing; Zhou, Mei; Li, Menglei; Wang, Xiaohui; Zheng, Fawei; Zhang, PingFrom Materials Research Express (2018), 5(5), 055041/1-055041/8. Language: English, Database: CAPLUS,DOI:10.1088/2053-1591/aac471The adsorption of the Pu atom on perfect and defective graphene and hexagonal boron nitride (h-BN) sheet has beensystematically investigated by using first-principles calcns. Pu atom is most likely to trap at the hollow site in puregraphene, and the energy barrier is as high as 78.3 meV. For ideal h-BN, the top site of the boron atom is the moststable adsorption site for adatom Pu, and the maximal energy barrier is only 12 meV. Comparing Pu on pure grapheneand h-BN sheet, Pu atom is easy to migrate on the surface of ideal h-BN at room temp., while it is bound to perfectgraphene. Besides, Pu atom adsorbed on defective graphene and h-BN sheet, with large adsorption energies in therange of 2.66 ~ 14.95 eV, is more stable than that on pure graphene and h-BN sheet. We have also found that all theadsorption systems are spin-polarized with the largest magnetic moments of Pu to be 7.67 mB on graphene and 6.71 mBon h-BN with a single vacancy of N atom. These findings suggest that graphene and h-BN two-dimensional materialscan be effectively applied in the growth of high-quality plutonium single crystal thin films, as well as in nuclear wasterecovery.~2 Citings
Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT studyBy Esrafili, Mehdi D.From Solid State Communications (2018), 284-286, 35-39. Language: English, Database: CAPLUS,DOI:10.1016/j.ssc.2018.09.007Using first-principle calcns., we compare the catalytic activity of the exptl. available C- or Si-doped boron nitridenanosheet (C-/Si-BNNS) towards the epoxidn. of ethylene by N2O mol. The epoxidn. reaction of ethylene over thesesurfaces includes the decompg. of N2O into N2 and an oxygen atom (Oads), formation of the ethyleneoxy intermediate,and the creation of ethylene oxide. Our results show that the catalytic activity of C-BNNS for epoxidn. of ethylene isbetter than Si-BNNS, due to more favorable charge-transfer effects. The results presented here suggest a green, lowcost,and metal-free approach for low-temp. epoxidn. of ethylene using C-BNNS.~1 Citing
Contrasting properties of hydrogenated and protonated single-layer h-BN from first-principlesBy Zou, Juan; Tang, Li-Ming; Chen, Keqiu; Feng, YexinFrom Journal of Physics: Condensed Matter (2018), 30(6), 1-7. Language: English, Database: CAPLUS,DOI:10.1088/1361-648x/aaa2d7Hydrogenation is an efficient approach to tune electronic, magnetic, and chem. properties of single-layer hexagon BN (h-BN). Relative stability and electronic properties of hydrogenated and protonated h-BN sheets were examd. by d.functional theory calcns. H and H+ showed very contrasting behaviors in chemisorption and clustering on h-BN, where asingle H atom prefers to adsorb on the B atom top site, and more H atoms tend to cluster on both sides of h-BN layers inan alternating manner; single H+ prefers to stay on the N atom, and protons are more likely to sep. from each other on h-BN. The collective sp3 bonding feature of the H-decorated h-BN lattice plays a key role in stabilizing H clusters on the h-BN sheet. Non-magnetic H clusters with an even no. of H atoms (NH) were energetically favored than those with an oddNH. Binding energy and band gap width varied in an oscillatory manner as a function of NH.~7 Citings
Mechanistic Insight into Enhanced Hydrogen Evolution Reaction Activity of Ultrathin Hexagonal BoronNitride-Modified Pt ElectrodesBy Guha, Anku; Veettil Vineesh, Thazhe; Sekar, Archana; Narayanaru, Sreekanth; Sahoo, Mihir; Nayak, Saroj;Chakraborty, Sudip; Narayanan, Tharangattu N.From ACS Catalysis (2018), 8(7), 6636-6644. Language: English, Database: CAPLUS, DOI:10.1021/acscatal.8b00938SciFinder® Page 1Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Enhancing the intrinsic activity of a benchmarkedelectrocatalyst such as platinum (Pt) is highly intriguing fromfundamental as well as applied perspectives. In this work,hydrogen evolution reaction (HER) activity of Pt electrodes,benchmarked HER catalysts, modified with ultrathin sheets ofhexagonal boron nitride (h-BN) is studied in acidic medium(Pt/h-BN), and augmented HER performance, in terms of theoverpotential at a 10 mA cm-2 c.d. (10 mV lower than that of Ptnanoparticles) and a lower Tafel slope (29 ± 1 mV/decade), ofthe Pt/h-BN system is demonstrated. The effects of h-BNsurface modification of bulk Pt as well as Pt nanoparticles arestudied, and the origin of such an enhanced HER activity isprobed using d. functional theory-based calcns. The HERcharge transfer resistance of h-BN-modified Pt is found to bedrastically reduced, and this enhances the charge transferkinetics of the Pt/h-BN system because of the synergisticinteraction between h-BN and Pt. An enormous redn. in thehydrogen adsorption energy on h-BN monolayers is also foundwhen they are placed over the Pt electrode [-2.51 eV (h-BN) to-0.25 eV (h-BN over Pt)]. Corrosion preventive at. layers suchas h-BN-protected Pt electrodes that perform better than Ptelectrodes do open possibilities of benchmarked catalysts bysimple modification of a surface via at. layers.~21 Citings
Computational design of boron doped lithium (BLin) cluster-based catalyst for N2 fixationBy Riyaz, Mohd.; Goel, NeetuFrom Computational & Theoretical Chemistry (2018), 1130, 107-112. Language: English, Database: CAPLUS,DOI:10.1016/j.comptc.2018.03.010The activation of dinitrogen bond and its conversion to ammonia under ambient condition is one of the most attractedissues in chem. Based on first principle investigations, we propose a boron doped lithium (BLin, n = 5-7) cluster basedcatalysts for N2 fixation. Our calcns. predict BLi6 to be a suitable catalyst for conversion of N2 to ammonia with a limitingpotential of 19.13 kcal/mol. Two mechanistic routes i.e. distal and enzymic pathways have been investigated in detail tounderstand the feasibility of the reaction. The possibility of grafting the cluster on the support surface such as grapheneand boron nitride sheet has also been explored. The study concludes that like the isolated cluster, the supported BLi6cluster is a promising catalyst for N2 activation.~3 Citings
Substitutional carbon doping of free-standing and Ru-supported BN sheets: a first-principles studyBy Berseneva, N.; Komsa, H.-P.; Vierimaa, V.; Bjorkman, T.; Fan, Z.; Harju, A.; Todorovic, M.; Krasheninnikov, A. V.From Journal of Physics: Condensed Matter (2017), 29(41), 415301/1-415301/8. Language: English, Database:CAPLUS, DOI:10.1088/1361-648X/aa807cThe development of spatially homogeneous mixed structures with boron (B), nitrogen (N) and carbon (C) atoms arrangedin a honeycomb lattice is highly desirable, as they open the possibility of creating stable two-dimensional materials withtunable band gaps. However, at least in the free-standing form, the mixed BCN system is energetically driven towardsphase segregation to graphene and hexagonal BN. It is possible to overcome the segregation when BCN material isgrown on a particular metal substrate, for example Ru(0 0 0 1), but the stabilization mechanism is still unknown. With theuse of d.-functional theory we study the energetics of BN/Ru slabs, with different types of configurations of Csubstitutional defects introduced to the h-BN overlayer. The results are compared to the energetics of free-standing BCNmaterials. We found that the substrate facilitates the C substitution process in the h-BN overlayer. Thus, morehomogeneous BCN material can be grown, overcoming the segregation into graphene and h-BN. In addn., weinvestigate the electronic and transport gaps in free-standing BCN structures, and assess their mech. properties andstability. The band gap in mixed BCN free-standing material depends on the concn. of the constituent elements andranges from zero in pristine graphene to nearly 5 eV in free-standing h-BN. This makes BCN attractive for application inmodern electronics.~1 CitingSciFinder® Page 2Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.
A density functional study on the mechanical properties of metal-free two-dimensional polymer graphiticCarbon-NitrideBy Ajori, Shahram; Ansari, Reza; Malakpour, SinaFrom International Journal of Nano Dimension (2017), 8(3), 234-240. Language: English, Database: CAPLUSSuccessful synthesis of the stable metal-free two-dimensional polymer graphitic carbon-nitride with remarkableproperties has made it as one of the most promising nanostructures in many novel nanodevices, esp. photocatalyticones. Understanding the mech. properties of nanostructures is of crucial importance. Thus, this study employs d.functional theory (DFT) to obtain the mech. properties of graphene-like graphitic carbon-nitride (g-C3N4) nanosheetssuch as Young’s, bulk and shear moduli and Poisson’s ratio. Based on the results, Young’s, bulk and shear moduli ofthis nanosheet are lower than those of graphene and hexagonal boron-nitride sheet. Besides, it is obsd. that the valuesof the aforementioned properties for graphene-like g-C3N4 nanosheets are higher than those of porous graphene andSiC. It is further obsd. that the Poisson’s ratio of graphene-like g-C3N4 nanosheets is lower than those of any similartwo-dimensional graphitic structures.~0 Citings
Adsorption of 3d, 4d, and 5d transition-metal atoms on single-layer boron nitrideBy Li, Shujing; Zhou, Mei; Li, Menglei; Lu, Guo; Wang, Xiaohui; Zheng, Fawei; Zhang, PingFrom Journal of Applied Physics (Melville, NY, United States) (2018), 123(9), 095110/1-095110/6. Language: English,Database: CAPLUS, DOI:10.1063/1.5012549Adsorption of 3d, 4d, and 5d transition metal (TM) atoms on single-layer BN (SLBN) sheets was systematically examd.by comparing structural and magnetic properties detd. by first-principles calcns. The majority of TM atoms were chem.adsorbed on SLBN with adsorption energies >0.5 eV; some TM atoms with d5 or d10 configuration were phys. adsorbedon SLBN with adsorption energies <0.5 eV. The charge d. difference indicated the main contribution to adsorptionenergy was the interaction between the TM and the nearest B atom vs. N atoms. TM adatoms from Sc (Y, La) to Co (Rh,Ir) and Cu (Ag, Au) displayed non-zero magnetic moments due to the TM atom d-orbital occupation. Results provided afundamental knowledge of TM atom adsorption on SLBN, useful for spintronics applications and development ofmagnetic nanostructures. (c) 2018 American Institute of Physics.~3 Citings
Predicting the structural and electronic properties of two-dimensional single layer boron nitride sheetsBy Li, Xiao-Dong; Cheng, Xin-LuFrom Chemical Physics Letters (2018), 694, 102-106. Language: English, Database: CAPLUS,DOI:10.1016/j.cplett.2018.01.043Three two-dimensional (2D) single layer boron nitride sheets have been predicted based on the first-principles calcns.These 2D boron nitride sheets are comprised of equiv. boron atoms and nitride atoms with sp2 and sp bondhybridization. The geometry optimization reflects that they all possess stable planar crystal structures with the spacegroup P62m (D3 3h) symmetry. The charge d. distribution manifests that the B-N bonds in these boron nitride sheets arecovalent in nature but with ionic characteristics. The tunable band gaps indicate their potential applications in nanoscaleelectronic and optoelectronic devices by changing the length of sp-bonded B-N linkages.~10 Citings
Description of light-element magnetic systems via density functional theory plus U with an example systemof fluorinated boron nitride: An efficient alternative to hybrid functional approachBy Li, Wanxue; Xin, Xiaojun; Wang, Hongyan; Guo, Chunsheng; Jiang, Hong; Zhao, YongFrom Computational Materials Science (2018), 146, 84-89. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2018.01.003SciFinder® Page 3Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.It is well known that for light-element magnetic materials d. functional theory (DFT) in the local d. approxn. or generalizedgradient approxn. (LDA or GGA) underestimates the electron localization effects and tends to give misleading results.Hybrid functionals such as Heyd-Scuseria-Ernzerhof (HSE) perform much better while being computationally expensive,esp. for extended systems. In order to go beyond semi-local DFT without needing to calc. the expensive Fock exchange,here we explore the performance of the more efficient GGA plus the Hubbard U correction (GGA+U) approach to lightelementmagnetic materials by considering fluorinated boron nitride (F-BN) sheets and nanotubes as model systems. Byapplying the Hubbard U correction to the N-2p orbitals with the value of U detd. by fitting the HSE results in a particularF-BN sheet, it is found that the GGA+U approach shows a great improvement to GGA in describing the magneticproperties of F-BN systems with an accuracy close to that of the HSE hybrid functional approach. It indicates thepossibility of using the ad hoc correction approach as an efficient alternative to study light-element magnetic materials,esp. for large systems where calcns. based on hybrid functionals become cost-demanding.~2 Citings
Energetics and electronic structures of thin films and heterostructures of a hexagonal GaN sheetBy Gao, Yanlin; Okada, SusumuFrom Japanese Journal of Applied Physics (2017), 56(6), 065201/1-065201/5. Language: English, Database:CAPLUS, DOI:10.7567/JJAP.56.065201Using the d. functional theory (DFT) combined with van der Waals correction and effective screening medium methods,we study the geometric and electronic structures of GaN thin films, each at. layer of which exhibits a hexagonally bondedtwo-dimensional (2D) network. Our DFT calcns. contg. the van der Walls correction showed that the hexagonal GaN (h-GaN) sheets in the thin films are tightly bound to each other owing to the small interlayer spacing, such that theirelectronic structures are sensitive to the no. of layers. We also investigate the energetics and electronic structures ofhybrid structures of h-GaN with other layered materials, graphene and h-BN: For both hybrids, the optimum interlayerspacing is 3.4 Å, indicating that the h-GaN sheet is bound to graphene or h-BN via a weak van der Waal interaction.Owing to the weak interlayer interaction, graphene and h-BN retain their characteristic electronic structures. We furtherfound that GaN thin films with a wurtzite structure undergo a structural phase transition into the layered structure of h-GaN when a biaxial tensile strain is applied.~1 Citing
TiS3 sheet based van der Waals heterostructures with a tunable Schottky barrierBy Liu, Jie; Guo, Yaguang; Wang, Fancy Qian; Wang, QianFrom Nanoscale (2018), 10(2), 807-815. Language: English, Database: CAPLUS, DOI:10.1039/C7NR05606KMonolayer titanium trisulfide (TiS3), synthesized recently through exfoliation [Adv. Mater., 2015, 27, 2595], has emergedas a new 2D material with outstanding electronic and optical properties. Here, using first-principles calcns. we show forthe first time the great potential of the TiS3 monolayer as a channel material when in contact with graphene and other 2Dmetallic materials to form van der Waals (vdW) heterostructures, where the intrinsic properties of both the TiS3monolayer and the 2D materials are preserved, different from the conventional 3D metal/TiS3 semiconductorheterojunction [Nanoscale, 2017, 9, 2068]. Moreover, the TiS3 monolayer forms an n-type Schottky barrier (Fe) when incontact with graphene, exhibiting a tunneling barrier and a neg. band bending at the lateral interface; the Schottky barriercharacter can also be changed from n-type to p-type by doping graphene with boron atoms or replacing graphene withother high-work-function 2D metals, while a Schottky-barrier-free contact can be realized by doping graphene withnitrogen atoms, thus providing a soln. to the contact-resistance problem in 2D electronics.~11 Citings
The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone:Density functional studiesBy Vessally, E.; Moladoust, R.; Mousavi-Khoshdel, S. M.; Esrafili, M. D.; Hosseinian, A.; Edjlali, L.From Thin Solid Films (2018), 645, 363-369. Language: English, Database: CAPLUS, DOI:10.1016/j.tsf.2017.11.002SciFinder® Page 4Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.D. functional theory calcns. assessed cyanogen chloride (ClCN) adsorption on pristine and Al-doped BN nanocones,nanocages, and nanosheets. The gap order of magnitude for pristine BN structures was calcd. to be cage > sheet >cone. Large interaction distances, small adsorption energies, and small charge transfers indicated the interactionbetween ClCN and pristine BN nanostructures was weak. The order of reactivity toward ClCN (R) was predicted to be:Rcage > Rcone >> Rsheet. ClCN cannot sensibly affect the highest and lowest occupied MO (HOMO, LUMO) and gap ofthese BN nanostructures. Al-doping significantly increased the interaction strength because the Al atom projected out ofthe BN nanostructure wall and became more accessible. LUMO level energy of Al-doped BN nanostructures was closerto the ClCN HOMO energy level (~-9.14 eV) vs. the pristine BN structure LUMO. After ClCN mol. adsorption, all AldopedBN nanostructures elec. cond. increased considerably which helps detect this mol. Results suggested Al-dopedBN nanosheet is a better sensor than the Al-doped BN nanocone and nanocage due to its higher sensitivity (28.8%decrease in gap by ClCN adsorption) and shorter recovery time (0.02 s).~10 Citings
Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab-initiomolecular dynamics studyBy Kayal, Abhijit; Chandra, AmalenduFrom Journal of Chemical Physics (2017), 147(16), 164704/1-164704/11. Language: English, Database: CAPLUS,DOI:10.1063/1.4991594Structural and dynamic properties of interfacial water mols. near a hexagonal BM sheet (h-BN) were assessed by Born-Oppenheimer mol. dynamics simulations. Interfacial region orientation profiles showed two distinct types of water mols.near the BN surface. Depending on the water mol. positions (atop either N or B atoms), one type contains water mols.oriented with one OH bond pointing toward the N atoms; the other type contains water mols. parallel to the BN sheet.Distinct H-bonding and stabilization energies of these two types of water mols. were detd. from calcns. To see the effectof dispersion interactions, d. functional theory simulations were performed with the BLYP (Becke-Lee-Yang-Parr)functional and the BLYP with Grimme’s D3 corrections (BLYP-D3). Enhanced water ordering near the surface was obsd.with the included dispersion corrections. Further anal. of diffusion coeffs., rotational time correlation functions, and Hbonddynamics showed water mols. near the h-BN sheet move faster vs. bulk water mols., translationally androtationally. First layer water mols. exhibited substantial lateral diffusion. Water escape dynamics from the BN surfacesolvation layer were also examd., as were interfacial water electronic properties, e.g., charge d. and dipole moment.Water mols. at the NBN sheet surface had a lower dipole moment than bulk mols. (c) 2017 American Institute ofPhysics.~3 Citings
Generated photocatalytic performance of h-BN sheet by coupling with reduced graphene oxide/fluorid: ADFT studyBy Lu, Baichuan; Jia, Jun; Guo, Fengjuan; Li, Dongyang; Zhao, Yunhao; Zhao, Xian; Gao, HongtaoFrom Physica E: Low-Dimensional Systems & Nanostructures (Amsterdam, Netherlands) (2017), 93, 46-53. Language:English, Database: CAPLUS, DOI:10.1016/j.physe.2017.04.025First-principles calcn. based on d. functional theory (DFT) was performed to investigate the enhanced photocatalyticmechanism and electronic properties of hexagonal boron nitride (h-BN) sheet by coupling with reduced graphene oxide(RGO) or reduced graphene fluorid (RGF). It is demonstrated that the combination of h-BN with RGO(F) isthermodynamically favorable. The spatial configurations of O and F atoms played a key role in modifying the electronicstructure and properties of h-BN/RGO(F) composites. The interaction between h-BN and RGO(F) sheets caused chargeaccumulation on the side of h-BN layer and charge depletion on the lower side of RGO(F) sheet. There formed aheterjunction between the interface, which could improve the sepn. efficiency of photogenerated carriers and inhibit theircombination. Both valence band edge and conduction band edge positions of h-BN/RGO(F) composites werecharacterized to illustrate the enhanced oxidn.-redn. performance mechanism. The theor. investigation could providevaluable information for thoroughly understanding the mechanism of the exceptional performance of h-BN/RGO(F)composites compared to the h-BN sheet.~0 Citings
Enhanced light-matter interaction in graphene/h-BN van der Waals heterostructuresBy Aggoune, Wahib; Cocchi, Caterina; Nabok, Dmitrii; Rezouali, Karim; Belkhir, Mohamed Akli; Draxl, ClaudiaFrom arXiv.org, e-Print Archive, Condensed Matter (2017), 1-34. Language: English, Database: CAPLUSSciFinder® Page 5Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.By investigating the optoelectronic properties of prototypical graphene/hexagonal boron nitride (h-BN) heterostructures,we demonstrate how a nanostructured combination of these materials can lead to a dramatic enhancement of lightmatterinteraction and give rise to unique excitations. In the framework of ab initio many-body perturbation theory, weshow that such heterostructures absorb light over a broad frequency range, from the near-IR to the UV, and that eachspectral region is characterized by a specific type of excitations. Delocalized electron-hole pairs in graphene dominatethe low-energy part of the spectrum, while strongly bound electron-hole pairs in h-BN are preserved in the near-UV.Besides these features, characteristic of the pristine constituents, charge-transfer excitations appear across the visibleregion. Remarkably, the spatial distribution of the electron and the hole can be selectively tuned by modulating thestacking arrangement of the individual building blocks. Our results open up unprecedented perspectives in view ofdesigning van der Waals heterostructures with tailored optoelectronic features.~0 Citings
Atomistic modeling of interfacial interaction between polyvinyl chloride and polypropylene with Boron-Nitride monolayer sheet: A density functional theory studyBy Hamed Mashhadzadeh, A.; Fereidoon, A.; Ghorbanzadeh Ahangari, M.From Superlattices and Microstructures (2017), 111, 23-31. Language: English, Database: CAPLUS,DOI:10.1016/j.spmi.2017.04.038In present work, we performed D. Functional Theory calcn. to prep. polypropylene (PP) and polyvinyl chloride (PVC)nanocomposite. For mentioned purpose, we chose Boron-Nitride graphene (BN-graphene) sheet as nano reinforcement.Next, we calcd. adsorbed energy between these two polymeric matrixes with BN-monolayer sheet. Our DFT resultsdemonstrated that interaction energy between PP/BN-graphene and PVC/BN-graphene are equal, approx., because inmentioned two nanocomposite systems, polymer matrix approached to nano reinforcement from hydrogen atom inoptimized structure. Then, the adsorbed energy and equil. distance between mentioned polymeric matrixes and BNgraphenesheet in nanocomposite with increasing the no. of polymer monomers onto surface of BN-graphene werecalcd. Finally, we modeled van der Waals interfacial interaction between polymer matrixes and nano reinforcement withlinear classical spring by using lennard-jones parameters.~5 Citings
First-principle study of graphyne-like BN sheet: Electronic structure and optical propertiesBy Zhang, Yanni; Yun, Jiangni; Wang, Keyun; Chen, Xuhui; Yang, Zhi; Zhang, Zhiyong; Yan, Junfeng; Zhao, WuFrom Computational Materials Science (2017), 136, 12-19. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2017.04.006The stability, electronic and optical properties of a-, b-, g- and 6,6,12-graphyne-like BN sheets (labeled as BNyne) aresystematically investigated by the first-principles calcns. based on d. functional theory (DFT). The combination ofphonon dispersions and Mol. Dynamic (MD) reveals that these four BNynes are stable. All the BNynes structures aredirect wide band gap semiconductor. As for optical properties, the dielec. function e(w), absorption coeff. a(w), reflectivityR(w) and the refractive index n(w) were investigated using the elec. field vector both perpendicular and parallel to thesheet. All of these four kinds of BNynes show remarkable anisotropic behaviors in a quite wide energy range and reveala strong optical response in wide UV. Also, the reflectivities are very weak for all the BNynes. All of these propertiesindicated that BNyne sheets maybe potential short-wavelength optoelectronic device and UV-light protection materials.~20 Citings
Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation ofInterfacial Charge TransferBy Li, Lesheng; Wong, Jian Cheng; Kanai, YosukeFrom Journal of Chemical Theory and Computation (2017), 13(6), 2634-2641. Language: English, Database: CAPLUS,DOI:10.1021/acs.jctc.7b00183SciFinder® Page 6Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.We examine the extent to which the exchange-correlation (XC)approxn. influences modeling interfacial charge transfer usingfewest-switches surface hopping (FSSH) simulations within thesingle-particle description. A heterogeneous interface betweena lithium ion and an extended boron-nitride sheet wasconsidered here, being an extreme case in which wave functionlocalization and energy level alignments are highly sensitive tothe XC approxn. The PBE0 hybrid XC approxn. yieldsnonadiabatic couplings (NACs) that are significantly smallerthan the values obtained from the PBE-GGA approxn. by anorder of magnitude for localized electronic states. Thisdifference between the two XC functionals for the calcd. NACswas found to derive mainly from the wave functioncharacteristics rather than from the lattice movement althoughfirst-principles mol. dynamics trajectories, along which NACsare obtained, differ noticeably between the two XC functionals.Using the NACs and single-particle energy level alignments atdifferent levels of theory, FSSH simulations were performed tomodel the electron transfer dynamics at the interface. Theelectron transfer time scale was found to vary as much as, butnot more than, 1 order of magnitude. The time scale was foundto be quite sensitive to both NACs and energy level alignments.While the order of magnitude consistency for the chargetransfer rate is encouraging even for this rather extreme modelof heterojunction interface, continued advancement inelectronic structure methods is required for quant. accuratedetn. of the transfer rate.~7 Citings
The bond force constants and elastic properties of boron nitride nanosheets and nanoribbons using ahierarchical modeling approachBy Tapia, A.; Cab, C.; Hernandez-Perez, A.; Villanueva, C.; Penunuri, F.; Aviles, F.From Physica E: Low-Dimensional Systems & Nanostructures (Amsterdam, Netherlands) (2017), 89, 183-193.Language: English, Database: CAPLUS, DOI:10.1016/j.physe.2016.12.003A hierarchical approach bridging the atomistic and nanometric scales is used to compute the elastic properties of boronnitride nanosheets and nanoribbons, examg. the effect of sheet size, aspect ratio and anisotropy. The approach consistsin obtaining the bond force (force field) consts. by dedicated computations based on d. functional theory (DFT) and usingsuch consts. as input for larger scale structural models solved by finite element anal. (FEA). The bond force consts.calcd. by DFT are 616.9 N/m for stretching, 6.27×10-19 Nm/rad2 for in-plane rotation and 1.32×10-19 Nm/rad2 for dihedralrotation. Using these consts., the elastic properties of boron nitride nanosheets and nanoribbons predicted by FEA arealmost independent of the sheet size, but strongly dependent on their aspect ratio. The sheet anisotropy increases withincreased aspect ratio, with nanoribbons of aspect ratios of 10 exhibiting a ratio of elastic moduli along both in-planedirections of 1.7.~2 Citings
Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111)supported h-BN sheet: A density functional studyBy Abdul Wasey, A. H. M.; Das, G. P.; Majumder, C.From Chemical Physics Letters (2017), 676, 124-128. Language: English, Database: CAPLUS,DOI:10.1016/j.cplett.2017.03.050Traditionally, h-BN is used as coating material to prevent corrosion on the metal surface. In sharp contrast to this, herethe authors show catalytic behavior of h-BN monolayer deposited on Ni(111) surface, clearly demonstrating the influenceof the support in modulation of h-BN electronic structure. Using 1st principles d. functional theory the authors havestudied the interaction of O2 mols. with the h-BN/Ni(111) surface. The activation of O-O bond, which is the mostimportant step for oxidative catalysis, showed dependence on the O2 coverage. Thus this study is extremely important topredict the optimum O2 pressure in reaction chamber for efficient catalysis.~0 CitingsSciFinder® Page 7Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.
Theoretical investigation for the adsorption of various gases (COx, NOx, SOx) on the BN and AlN sheetsBy Kim, Sung-Hyun; Kim, Baek-Jin; Shin, Chang-Ho; Kim, Seung-JoonFrom Journal of the Korean Chemical Society (2017), 61(1), 16-24. Language: Korean, Database: CAPLUS,DOI:10.5012/jkcs.2017.61.1.16The adsorption of various atm. harmful gases (COx, NOx, SOx) on graphene-like boron nitride (BN) and aluminum nitride(AlN) sheets was theor. investigated using d. functional theory (DFT) and MP2 methods. The structures were fullyoptimized at the B3LYP/6-31G** and CAM-B3LYP/ 6-31G** levels of theory and confirmed to be a local min. by the calcn.of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the CAM-B3LYP/6-31G** optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error(BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorptionprocess and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for COx and NOxbut to be a chemisorption process for SOx.~0 Citings
Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying externalbiaxial strain and an electric fieldBy Tang, Chunmei; Zhang, Xue; Zhou, XiaofengFrom Physical Chemistry Chemical Physics (2017), 19(7), 5570-5578. Language: English, Database: CAPLUS,DOI:10.1039/C6CP07433BD. functional calcns. were used to investigate the hydrogen storage abilities of Na-atoms-decorated BN sheets underboth external biaxial strain and a vertical elec. field. The Na atom generally has the weakest binding strength to a givensubstrate compared with the other elements in the periodic table [PANS, 2016, 113, 3735]. Consequently, it isunderstudied in comparison to other elements and there are few reports about the hydrogen storage abilities of Nadecoratednanomaterials. We calcd. that the av. binding energy (Eb) of Na atoms to the pure BN sheet is 1.08 eV, whichis smaller than the cohesive energy of bulk Na (1.11 eV). However, the Eb can be increased to 1.15 eV under 15%biaxial strain, and further up to 1.53 eV with the control of both 15% biaxial strain and a 5.14 V nm-1 elec. field (E-field).Therefore, the application of biaxial strain and an external upward E-field can prevent clustering of the Na atoms on thesurface of a BN sheet, which is crucial for the hydrogen storage. Each Na atom on the surface of a BN sheet can adsorbonly one H2 mol. when no strain or E-field is applied; however, the absorption increases to five H2 mols. under 15%biaxial strain and six H2 mols. under both 15% biaxial strain combined with a 5.14 V nm-1E-field. The av. adsorptionenergies for H2 of BN-(Na-mH2) (m = 1-6) are within the range of practical applications (0.2-0.6 eV). The hydrogengravimetric d. of the periodic BN-(Na-6H2)4 structure is 9 wt%, which exceeds the 5.5 wt% value that should be met by2017 as specified by the US Department of Energy. On the other side, removal of the biaxial strain and E-field can helpto desorb the H2 mol. These findings suggest a new route to design hydrogen storage materials under near-ambientconditions.~11 Citings
Electronic and thermoelectric properties of the group-III nitrides (BN, AlN and GaN) atomic sheets underbiaxial strainsBy Huang, Zheng; Lu, Tie-Yu; Wang, Hui-Qiong; Yang, Shuo-Wang; Zheng, Jin-ChengFrom Computational Materials Science (2017), 130, 232-241. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2017.01.013Based on first-principles methods and Boltzmann transport theory, we investigated the biaxial strain effects on electronicand thermoelec. properties of three group-III nitrides (BN, AlN and GaN) 2D honeycomb mono-layered nanosheets. Thedirect-indirect band gap transitions occurred for BN and GaN nanosheets when the strain was applied. In addn., theband gaps decreased with increase of tensile strain; and we uncovered the mechanism behind by the total and projectedd.-of-state (PDOS) analyses. At the same time, we presented the contour plots of their elec. transport properties as afunction of both temp. and carrier concn. at strain-free states. Power-factors of BN, AlN and GaN nanosheets were alsocalcd. We found only peak power factors of p-type GaN and n-type BN showed a strong dependence on biaxial strain.Such differences of the strain-dependent thermoelec. performance among BN, AlN and GaN may be due to thecompetition between covalency and ionicity in these 2D structures. Our results provide a new avenue to optimizethermoelec. properties of 2D nanosheets by strain engineering.~12 CitingsSciFinder® Page 8Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.
Electronic transport properties of carbon and boron nitride chain heterojunctionsBy Zhou, Yi; Li, Yifan; Li, Jie; Dong, Jichen; Li, HuiFrom Journal of Materials Chemistry C: Materials for Optical and Electronic Devices (2017), 5(5), 1165-1178.Language: English, Database: CAPLUS, DOI:10.1039/C6TC04936BLong, stable, and free-standing linear at. carbon chains and boron nitride (BN) chains were carved out from their 2-dimensional sheets recently [Meyer et al., Nature, 2008, 454(7202), 319; Jin et al., Phys. Rev. Lett., 2009, 102(20),205501; Cretu et al., ACS Nano, 2014, 8(12), 11950], which could be used as transport channels or on-chipinterconnects for field-effect transistors. Herein, the transport properties of carbon and BN chains and theirheterojunctions were studied using the nonequil. Green’s functions in combination with d. functional theory. All the at.chains exhibit even-odd behavior and the transport property is limited for longer lengths. The current rectifying effect isobsd. in the even-numbered configurations except pure carbon chains, which originates from the at. structure induced bythe asym. electronic structure. Also, the transmission probability of the double chain channel is enhanced two times.Importantly, the DOS of the chain channel dominates the transmission spectrum and current-voltage characteristics ofdevices. For the carbon and boron nitride chain heterojunctions, their electronic properties could be modulated bychanging the position and no. of carbon or boron nitride atoms. Particularly, the structures with carbon atoms at thejunction show better electron transport properties, where the current and rectification ratio are enhanced evidently. Whenspin polarization is considered, they are magnetic semiconductor and show an even-odd spin filtering effect. Also, thespin filtering effect is enhanced in the cases with carbon chains on one side. This study may provide a new pathway forthe exploration of nano-electronics.~10 Citings
Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayersBy Larijani, H. Tavassoli; Jahanshahi, M.; Ganji, M. Darvish; Kiani, M. H.From Physical Chemistry Chemical Physics (2017), 19(3), 1896-1908. Language: English, Database: CAPLUS,DOI:10.1039/C6CP06672KIn the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets,namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of D.Functional Theory (DFT) calcns. The energetics and geometrical parameters of the considered systems have beenexplored at the GGA-PBE level in combination with Grimme’s empirical dispersion corrections with Becke-Johnsondamping, the DFT-D3(BJ) method. Based on the obtained results, we found that both the glycine mol. and its zwitterionicconformation tend to be chemisorbed onto the surface of h-SiC (Eads ranges from -1.01 to -1.319 eV) while the types ofinteractions are recognized to be of non-covalent nature for the case of graphene (Eads ranges from -0.121 to -0.345 eV)and h-BN (Eads ranges from -0.103 eV to -0.325 eV) systems. Moreover, the empirical dispersion corrections applied inthese calcns. significantly improved the results and confirmed the crucial role of dispersion corrections in obtainingreliable geometries and adsorption energies. Our findings revealed that the electronic properties of the consideredsystems did not change during the adsorption process and these monolayers preserve their inherent electronicproperties as they interact with the glycine mol. Using the SMD implicit solvation model, the effect of solvation has alsobeen evaluated by re-optimizing the structures within a medium with a dielec. const. of 78.39 (liq. water) and it has beenshown that the strength of the interaction between the glycine conformers and hexagonal sheets has decreased. Theaccuracy of the obtained values has been evaluated by some benchmark calcns. at the hybrid PW6B95 level of theoryand reasonable consistency is found between the results of the PBE-D3 method and our benchmark system. Insummary, h-SiC exhibited the highest affinity toward glycine conformers and gained an important edge over othermonolayers. Our findings would actively encourage experimentalists to explore the potential applications of thesematerials in drug delivery, biofunctionalization of nanostructured monolayers as well as electronic and nanosensordevices.~21 Citings
Mechanical properties of graphyne and its analogous decorated with Na and PtBy Ahmadi, Aidin; Faghihnasiri, Mahdi; Shiraz, Hamid Ghorbani; Sabeti, MoonesFrom Superlattices and Microstructures (2017), 101, 602-608. Language: English, Database: CAPLUS,DOI:10.1016/j.spmi.2016.09.041SciFinder® Page 9Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 U.S. National Library of Medicine.In this paper, the mech. properties of Na and Pt decorated arrays of 2D graphyne sheet is investigated. The proposedstructures are consisted of Na and Pt decorated graphyne sheet (CC), analogous system of Boron nitride sheet (BNyne),and graphyne-like BN sheet (CC-BN-yne). The properties such as In-plane stiffness and Bulk module are studiedusing Energy-Strain correlation. The calcns. were carried out based on D. functional theory (DFT) using the generalizedgradient approxn. (GGA) framework. The results offered very competitive values of stiffness and Bulk module for Ptdecorated CC and BN-yne. However, the Pt decorated CC-BN-yne structure demonstrated around 80% of stiffness and77% of Bulk module, compared to those of pure structure. Na decorated system showed the same trend for all threementioned structures.~14 Citings
Stone-Wales defects in graphene-like boron nitride-carbon heterostructures: Formation energies, structuralproperties, and reactivityBy Petrushenko, Igor K.; Petrushenko, Konstantin B.From Computational Materials Science (2017), 128, 243-248. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2016.11.039The geometries, formation energies, and reactivities of Stone-Wales (SW) defects in a series of graphene-like boronnitride-carbon (GBNC) heterostructures were studied using d. functional theory. The data obtained were compared withthose on pristine graphene and hexagonal boron nitride (h-BN) sheets. SW defects strongly deform GBNC structuresthat results in local distortions at defect sites. The energies of defect formation increase on going from narrow to widemodels, and they depend on the orientations of the SW defect. Addnl., the local chem. reactivities of pristine as well asSW defected GBNC sheets were probed with carbene (CH2) addn. reactions. It was established that pristine GBNCsheets exhibit enhanced reactivity in comparison with graphene and h-BN counterparts. Moreover, independent of theorientations of the SW defect, the reactivity of the bonds inside the SW defects of GBNC heterostructures increasedconsiderably. The SW defects create active sites on the surface of GBNC sheets and can promote their furtherderivatization.~15 Citings
Investigations of Vacancy Structures Related to Their Growth in h-BN SheetBy Ryou Junga; Park Jinwoo; Hong SuklyunFrom Nanoscale research letters (2017), 12(1), 445, Language: English, Database: MEDLINEThe atomic, electronic, and magnetic properties of vacancy structures with triangular shape related to their growth insingle hexagonal boron nitride (h-BN) sheet are investigated using density functional theory calculations. We find thatthe optimized structures of triangular vacancies depend on the vacancy sizes with N-terminated zigzag edge. Then,vacancy structures obtained during the vacancy evolution in h-BN sheet are considered by removing a boron-nitrogenpair (BN pair) from edges of triangular vacancies. The magnetic properties of those vacancy structures areinvestigated by local density of states and spin densities. It is found that the stability of the optimized structures with aBN missing pair depends on the BN-pair missing position: the most stable structure is a BN-pair missing structure atthe edge face region with the smallest magnetic moment.~0 Citings
A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheetsBy Lu Zhansheng; Lv Peng; Yang Zongxian; Li Shuo; Ma Dongwei; Wu RuqianFrom Physical chemistry chemical physics : PCCP (2017), 19(25), 16795-16805, Language: English, Database:MEDLINESciFinder® Page 10Copyright © 2020 U.S. National Library of Medicine.Copyright © 2020 U.S. National Library of Medicine.Single atom catalysts (SACs) have attracted broad research interest in recent years due to their importance in variousfields, such as environmental protection and energy conversion. Here, we discuss the mechanisms of CO oxidation toCO2 over single Ag atoms supported on hexagonal boron-nitride sheets (Ag1/BN) through systematic van der Waalsinclusive density functional theory (DFT-D) calculations. The Ag adatom can be anchored onto a boron defect (VB), assuggested by the large energy barrier of 3.12 eV for Ag diffusion away from the VB site. Three possible mechanisms(i.e., Eley-Rideal, Langmuir-Hinshelwood, and termolecular Eley-Rideal) of CO oxidation over Ag1/BN are investigated.Due to “CO-Promoted O2 Activation”, the termolecular Eley-Rideal (TER) mechanism is the most relevant one for COoxidation over Ag1/BN and the rate-limiting reaction barrier is only 0.33 eV. More importantly, the first principlesmolecular dynamics simulations confirm that CO oxidation via the TER mechanism may easily occur at roomtemperature. Analyses with the inclusion of temperature and entropy effects further indicate that the CO oxidation viathe TER mechanism over Ag1/BN is thermodynamically favorable in a broad range of temperatures.~0 Citings
Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheetBy de Souza Fabio A L; Amorim Rodrigo G; Scopel Wanderla L; Scheicher Ralph HFrom Nanoscale (2017), 9(6), 2207-2212, Language: English, Database: MEDLINEDesigning the next generation of solid-state biosensors requires developing detectors which can operate with highprecision at the single-molecule level. Nano-scaled architectures created in two-dimensional hybrid materials offerunprecedented advantages in this regard. Here, we propose and explore a novel system comprising a nanoporeformed within a hybrid sheet composed of a graphene nanoroad embedded in a sheet of hexagonal boron nitride (h-BN). The sensitive element of this setup is comprised of an electrically conducting carbon chain forming one edge ofthe nanopore. This design allows detection of DNA nucleotides translocating through the nanopore based on thecurrent modulation signatures induced in the carbon chain. In order to assess whether this approach is feasible todistinguish the four different nucleotides electrically, we have employed density functional theory combined with thenon-equilibrium Green’s function method. Our findings show that the current localized in the carbon chain runningbetween the nanopore and h-BN is characteristically modulated by the unique dipole moment of each molecule uponinsertion into the pore. Through the analysis of a simple model based on the dipole properties of the hydrogen fluoridemolecule we are able to explain the obtained findings.~3 Citings
Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayersBy Larijani H Tavassoli; Jahanshahi M; Ganji M Darvish; Kiani M HFrom Physical chemistry chemical physics : PCCP (2017), 19(3), 1896-1908, Language: English, Database: MEDLINEIn the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonalsheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the frameworkof Density Functional Theory (DFT) calculations. The energetics and geometrical parameters of the consideredsystems have been explored at the GGA-PBE level in combination with Grimme’s empirical dispersion corrections withBecke-Johnson damping, the DFT-D3(BJ) method. Based on the obtained results, we found that both the glycinemolecule and its zwitterionic conformation tend to be chemisorbed onto the surface of h-SiC (Eads ranges from -1.01to -1.319 eV) while the types of interactions are recognized to be of non-covalent nature for the case of graphene(Eads ranges from -0.121 to -0.345 eV) and h-BN (Eads ranges from -0.103 eV to -0.325 eV) systems. Moreover, theempirical dispersion corrections applied in these calculations significantly improved the results and confirmed thecrucial role of dispersion corrections in obtaining reliable geometries and adsorption energies. Our findings revealedthat the electronic properties of the considered systems did not change during the adsorption process and thesemonolayers preserve their inherent electronic properties as they interact with the glycine molecule. Using the SMDimplicit solvation model, the effect of solvation has also been evaluated by re-optimizing the structures within a mediumwith a dielectric constant of 78.39 (liquid water) and it has been shown that the strength of the interaction between theglycine conformers and hexagonal sheets has decreased. The accuracy of the obtained values has been evaluated bysome benchmark calculations at the hybrid PW6B95 level of theory and reasonable consistency is found between theresults of the PBE-D3 method and our benchmark system. In summary, h-SiC exhibited the highest affinity towardglycine conformers and gained an important edge over other monolayers. Our findings would actively encourageexperimentalists to explore the potential applications of these materials in drug delivery, biofunctionalization ofnanostructured monolayers as well as electronic and nanosensor devices.~3 CitingsSciFinder® Page 11Copyright © 2020 U.S. National Library of Medicine.SciFinder® Page 12

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First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitrideBy Li, Shujing; Zhou, Mei; Li, Menglei; Wang, Xiaohui; Zheng, Fawei; Zhang, PingFrom Materials Research Express (2018), 5(5), 055041/1-055041/8. Language: English, Database: CAPLUS,DOI:10.1088/2053-1591/aac471The adsorption of the Pu atom on perfect and defective graphene and hexagonal boron nitride (h-BN) sheet has beensystematically investigated by using first-principles calcns. Pu atom is most likely to trap at the hollow site in puregraphene, and the energy barrier is as high as 78.3 meV. For ideal h-BN, the top site of the boron atom is the moststable adsorption site for adatom Pu, and the maximal energy barrier is only 12 meV. Comparing Pu on pure grapheneand h-BN sheet, Pu atom is easy to migrate on the surface of ideal h-BN at room temp., while it is bound to perfectgraphene. Besides, Pu atom adsorbed on defective graphene and h-BN sheet, with large adsorption energies in therange of 2.66 ~ 14.95 eV, is more stable than that on pure graphene and h-BN sheet. We have also found that all theadsorption systems are spin-polarized with the largest magnetic moments of Pu to be 7.67 mB on graphene and 6.71 mBon h-BN with a single vacancy of N atom. These findings suggest that graphene and h-BN two-dimensional materialscan be effectively applied in the growth of high-quality plutonium single crystal thin films, as well as in nuclear wasterecovery.~2 Citings
Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT studyBy Esrafili, Mehdi D.From Solid State Communications (2018), 284-286, 35-39. Language: English, Database: CAPLUS,DOI:10.1016/j.ssc.2018.09.007Using first-principle calcns., we compare the catalytic activity of the exptl. available C- or Si-doped boron nitridenanosheet (C-/Si-BNNS) towards the epoxidn. of ethylene by N2O mol. The epoxidn. reaction of ethylene over thesesurfaces includes the decompg. of N2O into N2 and an oxygen atom (Oads), formation of the ethyleneoxy intermediate,and the creation of ethylene oxide. Our results show that the catalytic activity of C-BNNS for epoxidn. of ethylene isbetter than Si-BNNS, due to more favorable charge-transfer effects. The results presented here suggest a green, lowcost,and metal-free approach for low-temp. epoxidn. of ethylene using C-BNNS.~1 Citing
Contrasting properties of hydrogenated and protonated single-layer h-BN from first-principlesBy Zou, Juan; Tang, Li-Ming; Chen, Keqiu; Feng, YexinFrom Journal of Physics: Condensed Matter (2018), 30(6), 1-7. Language: English, Database: CAPLUS,DOI:10.1088/1361-648x/aaa2d7Hydrogenation is an efficient approach to tune electronic, magnetic, and chem. properties of single-layer hexagon BN (h-BN). Relative stability and electronic properties of hydrogenated and protonated h-BN sheets were examd. by d.functional theory calcns. H and H+ showed very contrasting behaviors in chemisorption and clustering on h-BN, where asingle H atom prefers to adsorb on the B atom top site, and more H atoms tend to cluster on both sides of h-BN layers inan alternating manner; single H+ prefers to stay on the N atom, and protons are more likely to sep. from each other on h-BN. The collective sp3 bonding feature of the H-decorated h-BN lattice plays a key role in stabilizing H clusters on the h-BN sheet. Non-magnetic H clusters with an even no. of H atoms (NH) were energetically favored than those with an oddNH. Binding energy and band gap width varied in an oscillatory manner as a function of NH.~7 Citings
Mechanistic Insight into Enhanced Hydrogen Evolution Reaction Activity of Ultrathin Hexagonal BoronNitride-Modified Pt ElectrodesBy Guha, Anku; Veettil Vineesh, Thazhe; Sekar, Archana; Narayanaru, Sreekanth; Sahoo, Mihir; Nayak, Saroj;Chakraborty, Sudip; Narayanan, Tharangattu N.From ACS Catalysis (2018), 8(7), 6636-6644. Language: English, Database: CAPLUS, DOI:10.1021/acscatal.8b00938SciFinder® Page 1Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Enhancing the intrinsic activity of a benchmarkedelectrocatalyst such as platinum (Pt) is highly intriguing fromfundamental as well as applied perspectives. In this work,hydrogen evolution reaction (HER) activity of Pt electrodes,benchmarked HER catalysts, modified with ultrathin sheets ofhexagonal boron nitride (h-BN) is studied in acidic medium(Pt/h-BN), and augmented HER performance, in terms of theoverpotential at a 10 mA cm-2 c.d. (10 mV lower than that of Ptnanoparticles) and a lower Tafel slope (29 ± 1 mV/decade), ofthe Pt/h-BN system is demonstrated. The effects of h-BNsurface modification of bulk Pt as well as Pt nanoparticles arestudied, and the origin of such an enhanced HER activity isprobed using d. functional theory-based calcns. The HERcharge transfer resistance of h-BN-modified Pt is found to bedrastically reduced, and this enhances the charge transferkinetics of the Pt/h-BN system because of the synergisticinteraction between h-BN and Pt. An enormous redn. in thehydrogen adsorption energy on h-BN monolayers is also foundwhen they are placed over the Pt electrode [-2.51 eV (h-BN) to-0.25 eV (h-BN over Pt)]. Corrosion preventive at. layers suchas h-BN-protected Pt electrodes that perform better than Ptelectrodes do open possibilities of benchmarked catalysts bysimple modification of a surface via at. layers.~21 Citings
Computational design of boron doped lithium (BLin) cluster-based catalyst for N2 fixationBy Riyaz, Mohd.; Goel, NeetuFrom Computational & Theoretical Chemistry (2018), 1130, 107-112. Language: English, Database: CAPLUS,DOI:10.1016/j.comptc.2018.03.010The activation of dinitrogen bond and its conversion to ammonia under ambient condition is one of the most attractedissues in chem. Based on first principle investigations, we propose a boron doped lithium (BLin, n = 5-7) cluster basedcatalysts for N2 fixation. Our calcns. predict BLi6 to be a suitable catalyst for conversion of N2 to ammonia with a limitingpotential of 19.13 kcal/mol. Two mechanistic routes i.e. distal and enzymic pathways have been investigated in detail tounderstand the feasibility of the reaction. The possibility of grafting the cluster on the support surface such as grapheneand boron nitride sheet has also been explored. The study concludes that like the isolated cluster, the supported BLi6cluster is a promising catalyst for N2 activation.~3 Citings
Substitutional carbon doping of free-standing and Ru-supported BN sheets: a first-principles studyBy Berseneva, N.; Komsa, H.-P.; Vierimaa, V.; Bjorkman, T.; Fan, Z.; Harju, A.; Todorovic, M.; Krasheninnikov, A. V.From Journal of Physics: Condensed Matter (2017), 29(41), 415301/1-415301/8. Language: English, Database:CAPLUS, DOI:10.1088/1361-648X/aa807cThe development of spatially homogeneous mixed structures with boron (B), nitrogen (N) and carbon (C) atoms arrangedin a honeycomb lattice is highly desirable, as they open the possibility of creating stable two-dimensional materials withtunable band gaps. However, at least in the free-standing form, the mixed BCN system is energetically driven towardsphase segregation to graphene and hexagonal BN. It is possible to overcome the segregation when BCN material isgrown on a particular metal substrate, for example Ru(0 0 0 1), but the stabilization mechanism is still unknown. With theuse of d.-functional theory we study the energetics of BN/Ru slabs, with different types of configurations of Csubstitutional defects introduced to the h-BN overlayer. The results are compared to the energetics of free-standing BCNmaterials. We found that the substrate facilitates the C substitution process in the h-BN overlayer. Thus, morehomogeneous BCN material can be grown, overcoming the segregation into graphene and h-BN. In addn., weinvestigate the electronic and transport gaps in free-standing BCN structures, and assess their mech. properties andstability. The band gap in mixed BCN free-standing material depends on the concn. of the constituent elements andranges from zero in pristine graphene to nearly 5 eV in free-standing h-BN. This makes BCN attractive for application inmodern electronics.~1 CitingSciFinder® Page 2Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.
A density functional study on the mechanical properties of metal-free two-dimensional polymer graphiticCarbon-NitrideBy Ajori, Shahram; Ansari, Reza; Malakpour, SinaFrom International Journal of Nano Dimension (2017), 8(3), 234-240. Language: English, Database: CAPLUSSuccessful synthesis of the stable metal-free two-dimensional polymer graphitic carbon-nitride with remarkableproperties has made it as one of the most promising nanostructures in many novel nanodevices, esp. photocatalyticones. Understanding the mech. properties of nanostructures is of crucial importance. Thus, this study employs d.functional theory (DFT) to obtain the mech. properties of graphene-like graphitic carbon-nitride (g-C3N4) nanosheetssuch as Young’s, bulk and shear moduli and Poisson’s ratio. Based on the results, Young’s, bulk and shear moduli ofthis nanosheet are lower than those of graphene and hexagonal boron-nitride sheet. Besides, it is obsd. that the valuesof the aforementioned properties for graphene-like g-C3N4 nanosheets are higher than those of porous graphene andSiC. It is further obsd. that the Poisson’s ratio of graphene-like g-C3N4 nanosheets is lower than those of any similartwo-dimensional graphitic structures.~0 Citings
Adsorption of 3d, 4d, and 5d transition-metal atoms on single-layer boron nitrideBy Li, Shujing; Zhou, Mei; Li, Menglei; Lu, Guo; Wang, Xiaohui; Zheng, Fawei; Zhang, PingFrom Journal of Applied Physics (Melville, NY, United States) (2018), 123(9), 095110/1-095110/6. Language: English,Database: CAPLUS, DOI:10.1063/1.5012549Adsorption of 3d, 4d, and 5d transition metal (TM) atoms on single-layer BN (SLBN) sheets was systematically examd.by comparing structural and magnetic properties detd. by first-principles calcns. The majority of TM atoms were chem.adsorbed on SLBN with adsorption energies >0.5 eV; some TM atoms with d5 or d10 configuration were phys. adsorbedon SLBN with adsorption energies <0.5 eV. The charge d. difference indicated the main contribution to adsorptionenergy was the interaction between the TM and the nearest B atom vs. N atoms. TM adatoms from Sc (Y, La) to Co (Rh,Ir) and Cu (Ag, Au) displayed non-zero magnetic moments due to the TM atom d-orbital occupation. Results provided afundamental knowledge of TM atom adsorption on SLBN, useful for spintronics applications and development ofmagnetic nanostructures. (c) 2018 American Institute of Physics.~3 Citings
Predicting the structural and electronic properties of two-dimensional single layer boron nitride sheetsBy Li, Xiao-Dong; Cheng, Xin-LuFrom Chemical Physics Letters (2018), 694, 102-106. Language: English, Database: CAPLUS,DOI:10.1016/j.cplett.2018.01.043Three two-dimensional (2D) single layer boron nitride sheets have been predicted based on the first-principles calcns.These 2D boron nitride sheets are comprised of equiv. boron atoms and nitride atoms with sp2 and sp bondhybridization. The geometry optimization reflects that they all possess stable planar crystal structures with the spacegroup P62m (D3 3h) symmetry. The charge d. distribution manifests that the B-N bonds in these boron nitride sheets arecovalent in nature but with ionic characteristics. The tunable band gaps indicate their potential applications in nanoscaleelectronic and optoelectronic devices by changing the length of sp-bonded B-N linkages.~10 Citings
Description of light-element magnetic systems via density functional theory plus U with an example systemof fluorinated boron nitride: An efficient alternative to hybrid functional approachBy Li, Wanxue; Xin, Xiaojun; Wang, Hongyan; Guo, Chunsheng; Jiang, Hong; Zhao, YongFrom Computational Materials Science (2018), 146, 84-89. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2018.01.003SciFinder® Page 3Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.It is well known that for light-element magnetic materials d. functional theory (DFT) in the local d. approxn. or generalizedgradient approxn. (LDA or GGA) underestimates the electron localization effects and tends to give misleading results.Hybrid functionals such as Heyd-Scuseria-Ernzerhof (HSE) perform much better while being computationally expensive,esp. for extended systems. In order to go beyond semi-local DFT without needing to calc. the expensive Fock exchange,here we explore the performance of the more efficient GGA plus the Hubbard U correction (GGA+U) approach to lightelementmagnetic materials by considering fluorinated boron nitride (F-BN) sheets and nanotubes as model systems. Byapplying the Hubbard U correction to the N-2p orbitals with the value of U detd. by fitting the HSE results in a particularF-BN sheet, it is found that the GGA+U approach shows a great improvement to GGA in describing the magneticproperties of F-BN systems with an accuracy close to that of the HSE hybrid functional approach. It indicates thepossibility of using the ad hoc correction approach as an efficient alternative to study light-element magnetic materials,esp. for large systems where calcns. based on hybrid functionals become cost-demanding.~2 Citings
Energetics and electronic structures of thin films and heterostructures of a hexagonal GaN sheetBy Gao, Yanlin; Okada, SusumuFrom Japanese Journal of Applied Physics (2017), 56(6), 065201/1-065201/5. Language: English, Database:CAPLUS, DOI:10.7567/JJAP.56.065201Using the d. functional theory (DFT) combined with van der Waals correction and effective screening medium methods,we study the geometric and electronic structures of GaN thin films, each at. layer of which exhibits a hexagonally bondedtwo-dimensional (2D) network. Our DFT calcns. contg. the van der Walls correction showed that the hexagonal GaN (h-GaN) sheets in the thin films are tightly bound to each other owing to the small interlayer spacing, such that theirelectronic structures are sensitive to the no. of layers. We also investigate the energetics and electronic structures ofhybrid structures of h-GaN with other layered materials, graphene and h-BN: For both hybrids, the optimum interlayerspacing is 3.4 Å, indicating that the h-GaN sheet is bound to graphene or h-BN via a weak van der Waal interaction.Owing to the weak interlayer interaction, graphene and h-BN retain their characteristic electronic structures. We furtherfound that GaN thin films with a wurtzite structure undergo a structural phase transition into the layered structure of h-GaN when a biaxial tensile strain is applied.~1 Citing
TiS3 sheet based van der Waals heterostructures with a tunable Schottky barrierBy Liu, Jie; Guo, Yaguang; Wang, Fancy Qian; Wang, QianFrom Nanoscale (2018), 10(2), 807-815. Language: English, Database: CAPLUS, DOI:10.1039/C7NR05606KMonolayer titanium trisulfide (TiS3), synthesized recently through exfoliation [Adv. Mater., 2015, 27, 2595], has emergedas a new 2D material with outstanding electronic and optical properties. Here, using first-principles calcns. we show forthe first time the great potential of the TiS3 monolayer as a channel material when in contact with graphene and other 2Dmetallic materials to form van der Waals (vdW) heterostructures, where the intrinsic properties of both the TiS3monolayer and the 2D materials are preserved, different from the conventional 3D metal/TiS3 semiconductorheterojunction [Nanoscale, 2017, 9, 2068]. Moreover, the TiS3 monolayer forms an n-type Schottky barrier (Fe) when incontact with graphene, exhibiting a tunneling barrier and a neg. band bending at the lateral interface; the Schottky barriercharacter can also be changed from n-type to p-type by doping graphene with boron atoms or replacing graphene withother high-work-function 2D metals, while a Schottky-barrier-free contact can be realized by doping graphene withnitrogen atoms, thus providing a soln. to the contact-resistance problem in 2D electronics.~11 Citings
The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone:Density functional studiesBy Vessally, E.; Moladoust, R.; Mousavi-Khoshdel, S. M.; Esrafili, M. D.; Hosseinian, A.; Edjlali, L.From Thin Solid Films (2018), 645, 363-369. Language: English, Database: CAPLUS, DOI:10.1016/j.tsf.2017.11.002SciFinder® Page 4Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.D. functional theory calcns. assessed cyanogen chloride (ClCN) adsorption on pristine and Al-doped BN nanocones,nanocages, and nanosheets. The gap order of magnitude for pristine BN structures was calcd. to be cage > sheet >cone. Large interaction distances, small adsorption energies, and small charge transfers indicated the interactionbetween ClCN and pristine BN nanostructures was weak. The order of reactivity toward ClCN (R) was predicted to be:Rcage > Rcone >> Rsheet. ClCN cannot sensibly affect the highest and lowest occupied MO (HOMO, LUMO) and gap ofthese BN nanostructures. Al-doping significantly increased the interaction strength because the Al atom projected out ofthe BN nanostructure wall and became more accessible. LUMO level energy of Al-doped BN nanostructures was closerto the ClCN HOMO energy level (~-9.14 eV) vs. the pristine BN structure LUMO. After ClCN mol. adsorption, all AldopedBN nanostructures elec. cond. increased considerably which helps detect this mol. Results suggested Al-dopedBN nanosheet is a better sensor than the Al-doped BN nanocone and nanocage due to its higher sensitivity (28.8%decrease in gap by ClCN adsorption) and shorter recovery time (0.02 s).~10 Citings
Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab-initiomolecular dynamics studyBy Kayal, Abhijit; Chandra, AmalenduFrom Journal of Chemical Physics (2017), 147(16), 164704/1-164704/11. Language: English, Database: CAPLUS,DOI:10.1063/1.4991594Structural and dynamic properties of interfacial water mols. near a hexagonal BM sheet (h-BN) were assessed by Born-Oppenheimer mol. dynamics simulations. Interfacial region orientation profiles showed two distinct types of water mols.near the BN surface. Depending on the water mol. positions (atop either N or B atoms), one type contains water mols.oriented with one OH bond pointing toward the N atoms; the other type contains water mols. parallel to the BN sheet.Distinct H-bonding and stabilization energies of these two types of water mols. were detd. from calcns. To see the effectof dispersion interactions, d. functional theory simulations were performed with the BLYP (Becke-Lee-Yang-Parr)functional and the BLYP with Grimme’s D3 corrections (BLYP-D3). Enhanced water ordering near the surface was obsd.with the included dispersion corrections. Further anal. of diffusion coeffs., rotational time correlation functions, and Hbonddynamics showed water mols. near the h-BN sheet move faster vs. bulk water mols., translationally androtationally. First layer water mols. exhibited substantial lateral diffusion. Water escape dynamics from the BN surfacesolvation layer were also examd., as were interfacial water electronic properties, e.g., charge d. and dipole moment.Water mols. at the NBN sheet surface had a lower dipole moment than bulk mols. (c) 2017 American Institute ofPhysics.~3 Citings
Generated photocatalytic performance of h-BN sheet by coupling with reduced graphene oxide/fluorid: ADFT studyBy Lu, Baichuan; Jia, Jun; Guo, Fengjuan; Li, Dongyang; Zhao, Yunhao; Zhao, Xian; Gao, HongtaoFrom Physica E: Low-Dimensional Systems & Nanostructures (Amsterdam, Netherlands) (2017), 93, 46-53. Language:English, Database: CAPLUS, DOI:10.1016/j.physe.2017.04.025First-principles calcn. based on d. functional theory (DFT) was performed to investigate the enhanced photocatalyticmechanism and electronic properties of hexagonal boron nitride (h-BN) sheet by coupling with reduced graphene oxide(RGO) or reduced graphene fluorid (RGF). It is demonstrated that the combination of h-BN with RGO(F) isthermodynamically favorable. The spatial configurations of O and F atoms played a key role in modifying the electronicstructure and properties of h-BN/RGO(F) composites. The interaction between h-BN and RGO(F) sheets caused chargeaccumulation on the side of h-BN layer and charge depletion on the lower side of RGO(F) sheet. There formed aheterjunction between the interface, which could improve the sepn. efficiency of photogenerated carriers and inhibit theircombination. Both valence band edge and conduction band edge positions of h-BN/RGO(F) composites werecharacterized to illustrate the enhanced oxidn.-redn. performance mechanism. The theor. investigation could providevaluable information for thoroughly understanding the mechanism of the exceptional performance of h-BN/RGO(F)composites compared to the h-BN sheet.~0 Citings
Enhanced light-matter interaction in graphene/h-BN van der Waals heterostructuresBy Aggoune, Wahib; Cocchi, Caterina; Nabok, Dmitrii; Rezouali, Karim; Belkhir, Mohamed Akli; Draxl, ClaudiaFrom arXiv.org, e-Print Archive, Condensed Matter (2017), 1-34. Language: English, Database: CAPLUSSciFinder® Page 5Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.By investigating the optoelectronic properties of prototypical graphene/hexagonal boron nitride (h-BN) heterostructures,we demonstrate how a nanostructured combination of these materials can lead to a dramatic enhancement of lightmatterinteraction and give rise to unique excitations. In the framework of ab initio many-body perturbation theory, weshow that such heterostructures absorb light over a broad frequency range, from the near-IR to the UV, and that eachspectral region is characterized by a specific type of excitations. Delocalized electron-hole pairs in graphene dominatethe low-energy part of the spectrum, while strongly bound electron-hole pairs in h-BN are preserved in the near-UV.Besides these features, characteristic of the pristine constituents, charge-transfer excitations appear across the visibleregion. Remarkably, the spatial distribution of the electron and the hole can be selectively tuned by modulating thestacking arrangement of the individual building blocks. Our results open up unprecedented perspectives in view ofdesigning van der Waals heterostructures with tailored optoelectronic features.~0 Citings
Atomistic modeling of interfacial interaction between polyvinyl chloride and polypropylene with Boron-Nitride monolayer sheet: A density functional theory studyBy Hamed Mashhadzadeh, A.; Fereidoon, A.; Ghorbanzadeh Ahangari, M.From Superlattices and Microstructures (2017), 111, 23-31. Language: English, Database: CAPLUS,DOI:10.1016/j.spmi.2017.04.038In present work, we performed D. Functional Theory calcn. to prep. polypropylene (PP) and polyvinyl chloride (PVC)nanocomposite. For mentioned purpose, we chose Boron-Nitride graphene (BN-graphene) sheet as nano reinforcement.Next, we calcd. adsorbed energy between these two polymeric matrixes with BN-monolayer sheet. Our DFT resultsdemonstrated that interaction energy between PP/BN-graphene and PVC/BN-graphene are equal, approx., because inmentioned two nanocomposite systems, polymer matrix approached to nano reinforcement from hydrogen atom inoptimized structure. Then, the adsorbed energy and equil. distance between mentioned polymeric matrixes and BNgraphenesheet in nanocomposite with increasing the no. of polymer monomers onto surface of BN-graphene werecalcd. Finally, we modeled van der Waals interfacial interaction between polymer matrixes and nano reinforcement withlinear classical spring by using lennard-jones parameters.~5 Citings
First-principle study of graphyne-like BN sheet: Electronic structure and optical propertiesBy Zhang, Yanni; Yun, Jiangni; Wang, Keyun; Chen, Xuhui; Yang, Zhi; Zhang, Zhiyong; Yan, Junfeng; Zhao, WuFrom Computational Materials Science (2017), 136, 12-19. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2017.04.006The stability, electronic and optical properties of a-, b-, g- and 6,6,12-graphyne-like BN sheets (labeled as BNyne) aresystematically investigated by the first-principles calcns. based on d. functional theory (DFT). The combination ofphonon dispersions and Mol. Dynamic (MD) reveals that these four BNynes are stable. All the BNynes structures aredirect wide band gap semiconductor. As for optical properties, the dielec. function e(w), absorption coeff. a(w), reflectivityR(w) and the refractive index n(w) were investigated using the elec. field vector both perpendicular and parallel to thesheet. All of these four kinds of BNynes show remarkable anisotropic behaviors in a quite wide energy range and reveala strong optical response in wide UV. Also, the reflectivities are very weak for all the BNynes. All of these propertiesindicated that BNyne sheets maybe potential short-wavelength optoelectronic device and UV-light protection materials.~20 Citings
Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation ofInterfacial Charge TransferBy Li, Lesheng; Wong, Jian Cheng; Kanai, YosukeFrom Journal of Chemical Theory and Computation (2017), 13(6), 2634-2641. Language: English, Database: CAPLUS,DOI:10.1021/acs.jctc.7b00183SciFinder® Page 6Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.We examine the extent to which the exchange-correlation (XC)approxn. influences modeling interfacial charge transfer usingfewest-switches surface hopping (FSSH) simulations within thesingle-particle description. A heterogeneous interface betweena lithium ion and an extended boron-nitride sheet wasconsidered here, being an extreme case in which wave functionlocalization and energy level alignments are highly sensitive tothe XC approxn. The PBE0 hybrid XC approxn. yieldsnonadiabatic couplings (NACs) that are significantly smallerthan the values obtained from the PBE-GGA approxn. by anorder of magnitude for localized electronic states. Thisdifference between the two XC functionals for the calcd. NACswas found to derive mainly from the wave functioncharacteristics rather than from the lattice movement althoughfirst-principles mol. dynamics trajectories, along which NACsare obtained, differ noticeably between the two XC functionals.Using the NACs and single-particle energy level alignments atdifferent levels of theory, FSSH simulations were performed tomodel the electron transfer dynamics at the interface. Theelectron transfer time scale was found to vary as much as, butnot more than, 1 order of magnitude. The time scale was foundto be quite sensitive to both NACs and energy level alignments.While the order of magnitude consistency for the chargetransfer rate is encouraging even for this rather extreme modelof heterojunction interface, continued advancement inelectronic structure methods is required for quant. accuratedetn. of the transfer rate.~7 Citings
The bond force constants and elastic properties of boron nitride nanosheets and nanoribbons using ahierarchical modeling approachBy Tapia, A.; Cab, C.; Hernandez-Perez, A.; Villanueva, C.; Penunuri, F.; Aviles, F.From Physica E: Low-Dimensional Systems & Nanostructures (Amsterdam, Netherlands) (2017), 89, 183-193.Language: English, Database: CAPLUS, DOI:10.1016/j.physe.2016.12.003A hierarchical approach bridging the atomistic and nanometric scales is used to compute the elastic properties of boronnitride nanosheets and nanoribbons, examg. the effect of sheet size, aspect ratio and anisotropy. The approach consistsin obtaining the bond force (force field) consts. by dedicated computations based on d. functional theory (DFT) and usingsuch consts. as input for larger scale structural models solved by finite element anal. (FEA). The bond force consts.calcd. by DFT are 616.9 N/m for stretching, 6.27×10-19 Nm/rad2 for in-plane rotation and 1.32×10-19 Nm/rad2 for dihedralrotation. Using these consts., the elastic properties of boron nitride nanosheets and nanoribbons predicted by FEA arealmost independent of the sheet size, but strongly dependent on their aspect ratio. The sheet anisotropy increases withincreased aspect ratio, with nanoribbons of aspect ratios of 10 exhibiting a ratio of elastic moduli along both in-planedirections of 1.7.~2 Citings
Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111)supported h-BN sheet: A density functional studyBy Abdul Wasey, A. H. M.; Das, G. P.; Majumder, C.From Chemical Physics Letters (2017), 676, 124-128. Language: English, Database: CAPLUS,DOI:10.1016/j.cplett.2017.03.050Traditionally, h-BN is used as coating material to prevent corrosion on the metal surface. In sharp contrast to this, herethe authors show catalytic behavior of h-BN monolayer deposited on Ni(111) surface, clearly demonstrating the influenceof the support in modulation of h-BN electronic structure. Using 1st principles d. functional theory the authors havestudied the interaction of O2 mols. with the h-BN/Ni(111) surface. The activation of O-O bond, which is the mostimportant step for oxidative catalysis, showed dependence on the O2 coverage. Thus this study is extremely important topredict the optimum O2 pressure in reaction chamber for efficient catalysis.~0 CitingsSciFinder® Page 7Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.
Theoretical investigation for the adsorption of various gases (COx, NOx, SOx) on the BN and AlN sheetsBy Kim, Sung-Hyun; Kim, Baek-Jin; Shin, Chang-Ho; Kim, Seung-JoonFrom Journal of the Korean Chemical Society (2017), 61(1), 16-24. Language: Korean, Database: CAPLUS,DOI:10.5012/jkcs.2017.61.1.16The adsorption of various atm. harmful gases (COx, NOx, SOx) on graphene-like boron nitride (BN) and aluminum nitride(AlN) sheets was theor. investigated using d. functional theory (DFT) and MP2 methods. The structures were fullyoptimized at the B3LYP/6-31G** and CAM-B3LYP/ 6-31G** levels of theory and confirmed to be a local min. by the calcn.of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the CAM-B3LYP/6-31G** optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error(BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorptionprocess and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for COx and NOxbut to be a chemisorption process for SOx.~0 Citings
Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying externalbiaxial strain and an electric fieldBy Tang, Chunmei; Zhang, Xue; Zhou, XiaofengFrom Physical Chemistry Chemical Physics (2017), 19(7), 5570-5578. Language: English, Database: CAPLUS,DOI:10.1039/C6CP07433BD. functional calcns. were used to investigate the hydrogen storage abilities of Na-atoms-decorated BN sheets underboth external biaxial strain and a vertical elec. field. The Na atom generally has the weakest binding strength to a givensubstrate compared with the other elements in the periodic table [PANS, 2016, 113, 3735]. Consequently, it isunderstudied in comparison to other elements and there are few reports about the hydrogen storage abilities of Nadecoratednanomaterials. We calcd. that the av. binding energy (Eb) of Na atoms to the pure BN sheet is 1.08 eV, whichis smaller than the cohesive energy of bulk Na (1.11 eV). However, the Eb can be increased to 1.15 eV under 15%biaxial strain, and further up to 1.53 eV with the control of both 15% biaxial strain and a 5.14 V nm-1 elec. field (E-field).Therefore, the application of biaxial strain and an external upward E-field can prevent clustering of the Na atoms on thesurface of a BN sheet, which is crucial for the hydrogen storage. Each Na atom on the surface of a BN sheet can adsorbonly one H2 mol. when no strain or E-field is applied; however, the absorption increases to five H2 mols. under 15%biaxial strain and six H2 mols. under both 15% biaxial strain combined with a 5.14 V nm-1E-field. The av. adsorptionenergies for H2 of BN-(Na-mH2) (m = 1-6) are within the range of practical applications (0.2-0.6 eV). The hydrogengravimetric d. of the periodic BN-(Na-6H2)4 structure is 9 wt%, which exceeds the 5.5 wt% value that should be met by2017 as specified by the US Department of Energy. On the other side, removal of the biaxial strain and E-field can helpto desorb the H2 mol. These findings suggest a new route to design hydrogen storage materials under near-ambientconditions.~11 Citings
Electronic and thermoelectric properties of the group-III nitrides (BN, AlN and GaN) atomic sheets underbiaxial strainsBy Huang, Zheng; Lu, Tie-Yu; Wang, Hui-Qiong; Yang, Shuo-Wang; Zheng, Jin-ChengFrom Computational Materials Science (2017), 130, 232-241. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2017.01.013Based on first-principles methods and Boltzmann transport theory, we investigated the biaxial strain effects on electronicand thermoelec. properties of three group-III nitrides (BN, AlN and GaN) 2D honeycomb mono-layered nanosheets. Thedirect-indirect band gap transitions occurred for BN and GaN nanosheets when the strain was applied. In addn., theband gaps decreased with increase of tensile strain; and we uncovered the mechanism behind by the total and projectedd.-of-state (PDOS) analyses. At the same time, we presented the contour plots of their elec. transport properties as afunction of both temp. and carrier concn. at strain-free states. Power-factors of BN, AlN and GaN nanosheets were alsocalcd. We found only peak power factors of p-type GaN and n-type BN showed a strong dependence on biaxial strain.Such differences of the strain-dependent thermoelec. performance among BN, AlN and GaN may be due to thecompetition between covalency and ionicity in these 2D structures. Our results provide a new avenue to optimizethermoelec. properties of 2D nanosheets by strain engineering.~12 CitingsSciFinder® Page 8Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.
Electronic transport properties of carbon and boron nitride chain heterojunctionsBy Zhou, Yi; Li, Yifan; Li, Jie; Dong, Jichen; Li, HuiFrom Journal of Materials Chemistry C: Materials for Optical and Electronic Devices (2017), 5(5), 1165-1178.Language: English, Database: CAPLUS, DOI:10.1039/C6TC04936BLong, stable, and free-standing linear at. carbon chains and boron nitride (BN) chains were carved out from their 2-dimensional sheets recently [Meyer et al., Nature, 2008, 454(7202), 319; Jin et al., Phys. Rev. Lett., 2009, 102(20),205501; Cretu et al., ACS Nano, 2014, 8(12), 11950], which could be used as transport channels or on-chipinterconnects for field-effect transistors. Herein, the transport properties of carbon and BN chains and theirheterojunctions were studied using the nonequil. Green’s functions in combination with d. functional theory. All the at.chains exhibit even-odd behavior and the transport property is limited for longer lengths. The current rectifying effect isobsd. in the even-numbered configurations except pure carbon chains, which originates from the at. structure induced bythe asym. electronic structure. Also, the transmission probability of the double chain channel is enhanced two times.Importantly, the DOS of the chain channel dominates the transmission spectrum and current-voltage characteristics ofdevices. For the carbon and boron nitride chain heterojunctions, their electronic properties could be modulated bychanging the position and no. of carbon or boron nitride atoms. Particularly, the structures with carbon atoms at thejunction show better electron transport properties, where the current and rectification ratio are enhanced evidently. Whenspin polarization is considered, they are magnetic semiconductor and show an even-odd spin filtering effect. Also, thespin filtering effect is enhanced in the cases with carbon chains on one side. This study may provide a new pathway forthe exploration of nano-electronics.~10 Citings
Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayersBy Larijani, H. Tavassoli; Jahanshahi, M.; Ganji, M. Darvish; Kiani, M. H.From Physical Chemistry Chemical Physics (2017), 19(3), 1896-1908. Language: English, Database: CAPLUS,DOI:10.1039/C6CP06672KIn the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets,namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of D.Functional Theory (DFT) calcns. The energetics and geometrical parameters of the considered systems have beenexplored at the GGA-PBE level in combination with Grimme’s empirical dispersion corrections with Becke-Johnsondamping, the DFT-D3(BJ) method. Based on the obtained results, we found that both the glycine mol. and its zwitterionicconformation tend to be chemisorbed onto the surface of h-SiC (Eads ranges from -1.01 to -1.319 eV) while the types ofinteractions are recognized to be of non-covalent nature for the case of graphene (Eads ranges from -0.121 to -0.345 eV)and h-BN (Eads ranges from -0.103 eV to -0.325 eV) systems. Moreover, the empirical dispersion corrections applied inthese calcns. significantly improved the results and confirmed the crucial role of dispersion corrections in obtainingreliable geometries and adsorption energies. Our findings revealed that the electronic properties of the consideredsystems did not change during the adsorption process and these monolayers preserve their inherent electronicproperties as they interact with the glycine mol. Using the SMD implicit solvation model, the effect of solvation has alsobeen evaluated by re-optimizing the structures within a medium with a dielec. const. of 78.39 (liq. water) and it has beenshown that the strength of the interaction between the glycine conformers and hexagonal sheets has decreased. Theaccuracy of the obtained values has been evaluated by some benchmark calcns. at the hybrid PW6B95 level of theoryand reasonable consistency is found between the results of the PBE-D3 method and our benchmark system. Insummary, h-SiC exhibited the highest affinity toward glycine conformers and gained an important edge over othermonolayers. Our findings would actively encourage experimentalists to explore the potential applications of thesematerials in drug delivery, biofunctionalization of nanostructured monolayers as well as electronic and nanosensordevices.~21 Citings
Mechanical properties of graphyne and its analogous decorated with Na and PtBy Ahmadi, Aidin; Faghihnasiri, Mahdi; Shiraz, Hamid Ghorbani; Sabeti, MoonesFrom Superlattices and Microstructures (2017), 101, 602-608. Language: English, Database: CAPLUS,DOI:10.1016/j.spmi.2016.09.041SciFinder® Page 9Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 American Chemical Society (ACS). All Rights Reserved.Copyright © 2020 U.S. National Library of Medicine.In this paper, the mech. properties of Na and Pt decorated arrays of 2D graphyne sheet is investigated. The proposedstructures are consisted of Na and Pt decorated graphyne sheet (CC), analogous system of Boron nitride sheet (BNyne),and graphyne-like BN sheet (CC-BN-yne). The properties such as In-plane stiffness and Bulk module are studiedusing Energy-Strain correlation. The calcns. were carried out based on D. functional theory (DFT) using the generalizedgradient approxn. (GGA) framework. The results offered very competitive values of stiffness and Bulk module for Ptdecorated CC and BN-yne. However, the Pt decorated CC-BN-yne structure demonstrated around 80% of stiffness and77% of Bulk module, compared to those of pure structure. Na decorated system showed the same trend for all threementioned structures.~14 Citings
Stone-Wales defects in graphene-like boron nitride-carbon heterostructures: Formation energies, structuralproperties, and reactivityBy Petrushenko, Igor K.; Petrushenko, Konstantin B.From Computational Materials Science (2017), 128, 243-248. Language: English, Database: CAPLUS,DOI:10.1016/j.commatsci.2016.11.039The geometries, formation energies, and reactivities of Stone-Wales (SW) defects in a series of graphene-like boronnitride-carbon (GBNC) heterostructures were studied using d. functional theory. The data obtained were compared withthose on pristine graphene and hexagonal boron nitride (h-BN) sheets. SW defects strongly deform GBNC structuresthat results in local distortions at defect sites. The energies of defect formation increase on going from narrow to widemodels, and they depend on the orientations of the SW defect. Addnl., the local chem. reactivities of pristine as well asSW defected GBNC sheets were probed with carbene (CH2) addn. reactions. It was established that pristine GBNCsheets exhibit enhanced reactivity in comparison with graphene and h-BN counterparts. Moreover, independent of theorientations of the SW defect, the reactivity of the bonds inside the SW defects of GBNC heterostructures increasedconsiderably. The SW defects create active sites on the surface of GBNC sheets and can promote their furtherderivatization.~15 Citings
Investigations of Vacancy Structures Related to Their Growth in h-BN SheetBy Ryou Junga; Park Jinwoo; Hong SuklyunFrom Nanoscale research letters (2017), 12(1), 445, Language: English, Database: MEDLINEThe atomic, electronic, and magnetic properties of vacancy structures with triangular shape related to their growth insingle hexagonal boron nitride (h-BN) sheet are investigated using density functional theory calculations. We find thatthe optimized structures of triangular vacancies depend on the vacancy sizes with N-terminated zigzag edge. Then,vacancy structures obtained during the vacancy evolution in h-BN sheet are considered by removing a boron-nitrogenpair (BN pair) from edges of triangular vacancies. The magnetic properties of those vacancy structures areinvestigated by local density of states and spin densities. It is found that the stability of the optimized structures with aBN missing pair depends on the BN-pair missing position: the most stable structure is a BN-pair missing structure atthe edge face region with the smallest magnetic moment.~0 Citings
A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheetsBy Lu Zhansheng; Lv Peng; Yang Zongxian; Li Shuo; Ma Dongwei; Wu RuqianFrom Physical chemistry chemical physics : PCCP (2017), 19(25), 16795-16805, Language: English, Database:MEDLINESciFinder® Page 10Copyright © 2020 U.S. National Library of Medicine.Copyright © 2020 U.S. National Library of Medicine.Single atom catalysts (SACs) have attracted broad research interest in recent years due to their importance in variousfields, such as environmental protection and energy conversion. Here, we discuss the mechanisms of CO oxidation toCO2 over single Ag atoms supported on hexagonal boron-nitride sheets (Ag1/BN) through systematic van der Waalsinclusive density functional theory (DFT-D) calculations. The Ag adatom can be anchored onto a boron defect (VB), assuggested by the large energy barrier of 3.12 eV for Ag diffusion away from the VB site. Three possible mechanisms(i.e., Eley-Rideal, Langmuir-Hinshelwood, and termolecular Eley-Rideal) of CO oxidation over Ag1/BN are investigated.Due to “CO-Promoted O2 Activation”, the termolecular Eley-Rideal (TER) mechanism is the most relevant one for COoxidation over Ag1/BN and the rate-limiting reaction barrier is only 0.33 eV. More importantly, the first principlesmolecular dynamics simulations confirm that CO oxidation via the TER mechanism may easily occur at roomtemperature. Analyses with the inclusion of temperature and entropy effects further indicate that the CO oxidation viathe TER mechanism over Ag1/BN is thermodynamically favorable in a broad range of temperatures.~0 Citings
Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheetBy de Souza Fabio A L; Amorim Rodrigo G; Scopel Wanderla L; Scheicher Ralph HFrom Nanoscale (2017), 9(6), 2207-2212, Language: English, Database: MEDLINEDesigning the next generation of solid-state biosensors requires developing detectors which can operate with highprecision at the single-molecule level. Nano-scaled architectures created in two-dimensional hybrid materials offerunprecedented advantages in this regard. Here, we propose and explore a novel system comprising a nanoporeformed within a hybrid sheet composed of a graphene nanoroad embedded in a sheet of hexagonal boron nitride (h-BN). The sensitive element of this setup is comprised of an electrically conducting carbon chain forming one edge ofthe nanopore. This design allows detection of DNA nucleotides translocating through the nanopore based on thecurrent modulation signatures induced in the carbon chain. In order to assess whether this approach is feasible todistinguish the four different nucleotides electrically, we have employed density functional theory combined with thenon-equilibrium Green’s function method. Our findings show that the current localized in the carbon chain runningbetween the nanopore and h-BN is characteristically modulated by the unique dipole moment of each molecule uponinsertion into the pore. Through the analysis of a simple model based on the dipole properties of the hydrogen fluoridemolecule we are able to explain the obtained findings.~3 Citings
Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayersBy Larijani H Tavassoli; Jahanshahi M; Ganji M Darvish; Kiani M HFrom Physical chemistry chemical physics : PCCP (2017), 19(3), 1896-1908, Language: English, Database: MEDLINEIn the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonalsheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the frameworkof Density Functional Theory (DFT) calculations. The energetics and geometrical parameters of the consideredsystems have been explored at the GGA-PBE level in combination with Grimme’s empirical dispersion corrections withBecke-Johnson damping, the DFT-D3(BJ) method. Based on the obtained results, we found that both the glycinemolecule and its zwitterionic conformation tend to be chemisorbed onto the surface of h-SiC (Eads ranges from -1.01to -1.319 eV) while the types of interactions are recognized to be of non-covalent nature for the case of graphene(Eads ranges from -0.121 to -0.345 eV) and h-BN (Eads ranges from -0.103 eV to -0.325 eV) systems. Moreover, theempirical dispersion corrections applied in these calculations significantly improved the results and confirmed thecrucial role of dispersion corrections in obtaining reliable geometries and adsorption energies. Our findings revealedthat the electronic properties of the considered systems did not change during the adsorption process and thesemonolayers preserve their inherent electronic properties as they interact with the glycine molecule. Using the SMDimplicit solvation model, the effect of solvation has also been evaluated by re-optimizing the structures within a mediumwith a dielectric constant of 78.39 (liquid water) and it has been shown that the strength of the interaction between theglycine conformers and hexagonal sheets has decreased. The accuracy of the obtained values has been evaluated bysome benchmark calculations at the hybrid PW6B95 level of theory and reasonable consistency is found between theresults of the PBE-D3 method and our benchmark system. In summary, h-SiC exhibited the highest affinity towardglycine conformers and gained an important edge over other monolayers. Our findings would actively encourageexperimentalists to explore the potential applications of these materials in drug delivery, biofunctionalization ofnanostructured monolayers as well as electronic and nanosensor devices.~3 CitingsSciFinder® Page 11Copyright © 2020 U.S. National Library of Medicine.SciFinder® Page 12

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