Interlayer Potential for Homogeneous Graphene and Hexagonal Boron Nitride Systems: Reparametrization for Many-Body Dispersion Effects
作者： Tal Maaravi , Itai Leven , Ido Azuri , Leeor Kronik , Oded Hod
关键词: Graphene 、 Tribology 、 Parametrization 、 Anisotropy 、 Computational chemistry 、 Binding energy 、 Molecular physics 、 Dispersion (optics) 、 Density functional theory 、 Atom 、 Materials science 、 General Energy 、 Physical and Theoretical Chemistry 、 Electronic, Optical and Magnetic Materials 、 Surfaces, Coatings and Films
摘要: A new parametrization of the anisotropic interlayer potential for hexagonal boron nitride (h-BN ILP) is presented. The force-field benchmarked against density functional theory calculations several dimer systems within Heyd-Scuseria-Ernzerhof hybrid approximation, corrected many-body dispersion effects. latter, more advanced method treating dispersion, known to produce binding energies nearly twice as small those obtained with pairwise correction schemes, used an earlier ILP parametrization. yields good agreement reference ∼1 and ∼0.5 meV/atom sliding energies, respectively. For completeness, we present a complementary parameter set homogeneous graphitic systems. Together our previously suggested heterogeneous graphene/h-BN junction, this provides powerful tool consistent simulation structural, mechanical, tribological, heat transp...
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sci-hub.se 参考文章(79)
Noa Marom, Alexandre Tkatchenko, Matthias Scheffler, Leeor Kronik, Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers Journal of Chemical Theory and Computation. ,vol. 6, pp. 81- 90 ,(2010) , 10.1021/CT900410J
L.M. Ghiringhelli, C. Valeriani, J.H. Los, E.J. Meijer, A. Fasolino, D. Frenkel, State-of-the-art models for the phase diagram of carbon and diamond nucleation Molecular Physics. ,vol. 106, pp. 2011- 2038 ,(2008) , 10.1080/00268970802077884
Abdulnour Y. Toukmaji, John A. Board, Ewald summation techniques in perspective: a survey Computer Physics Communications. ,vol. 95, pp. 73- 92 ,(1996) , 10.1016/0010-4655(96)00016-1
Thierry M. Brunier, Michael G. B. Drew, Philip C. H. Mitchell, Molecular Mechanics Studies of Molybdenum Disulphide Catalysts Parameterisation of Molybdenum and Sulphur Molecular Simulation. ,vol. 9, pp. 143- 159 ,(1992) , 10.1080/08927029208050607
Wang Gao, Alexandre Tkatchenko, Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints Physical Review Letters. ,vol. 114, pp. 096101- ,(2015) , 10.1103/PHYSREVLETT.114.096101
Xiao Li, Hongwei Zhu, Two-dimensional MoS2: Properties, preparation, and applications Journal of Materiomics. ,vol. 1, pp. 33- 44 ,(2015) , 10.1016/J.JMAT.2015.03.003
Tao Liang, Simon R. Phillpot, Susan B. Sinnott, Parametrization of a reactive many-body potential for Mo-S systems Physical Review B. ,vol. 79, pp. 245110- ,(2009) , 10.1103/PHYSREVB.79.245110
R. Al-Jishi, G. Dresselhaus, Lattice-dynamical model for graphite Physical Review B. ,vol. 26, pp. 4514- 4522 ,(1982) , 10.1103/PHYSREVB.26.4514
M. M. van Wijk, A. Schuring, M. I. Katsnelson, A. Fasolino, Moiré Patterns as a Probe of Interplanar Interactions for Graphene on h-BN Physical Review Letters. ,vol. 113, pp. 135504- ,(2014) , 10.1103/PHYSREVLETT.113.135504
Jin-Wu Jiang, Harold S. Park, Timon Rabczuk, Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity Journal of Applied Physics. ,vol. 114, pp. 064307- ,(2013) , 10.1063/1.4818414