Graphene Young’s modulus: Molecular mechanics and DFT treatments
作者： Darvish GANJI F , Memarian , A , Fereidoon
DOI: 10.1016/J.SPMI.2015.06.001
关键词:
摘要: … Young’s modulus is given by the following expression:(1) Y = 1 V 0 ∂ 2 E ∂ 2 ε where V 0 is defined as the volume of graphene sheet: V 0 = a × b × t and a, b, and t are respectively …
harvard.edu
elsevier.com
sci-hub.se 参考文章(70)
Warren J. Hehre, A Guide to Molecular Mechanics and Quantum Chemical Calculations ,(2003)
Jeff Forshaw, Brian Cox, The quantum universe : everything that can happen does happen Penguin. ,(2012)
Y Jin, FG Yuan, Simulation of elastic properties of single-walled carbon nanotubes Composites Science and Technology. ,vol. 63, pp. 1507- 1515 ,(2003) , 10.1016/S0266-3538(03)00074-5
Nigel Marks, Modelling diamond-like carbon with the environment-dependent interaction potential Journal of Physics: Condensed Matter. ,vol. 14, pp. 2901- 2927 ,(2002) , 10.1088/0953-8984/14/11/308
Ladislav Kocbach, Suhail Lubbad, Reactive interatomic potentials and their geometrical features arXiv: Chemical Physics. ,(2009)
P. Lazar, J. Redinger, R. Podloucky, Density functional theory applied to VN∕TiN multilayers Physical Review B. ,vol. 76, pp. 174112- ,(2007) , 10.1103/PHYSREVB.76.174112
R. Ansari, S. Ajori, B. Motevalli, Nano-indentation of circular graphene flakes arXiv: Materials Science. ,(2009) , 10.1016/J.SPMI.2011.11.019
Michael Gaus, Qiang Cui, Marcus Elstner, DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). Journal of Chemical Theory and Computation. ,vol. 7, pp. 931- 948 ,(2011) , 10.1021/CT100684S
Gregory Van Lier, Christian Van Alsenoy, Vic Van Doren, Paul Geerlings, Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene Chemical Physics Letters. ,vol. 326, pp. 181- 185 ,(2000) , 10.1016/S0009-2614(00)00764-8
I. Suarez-Martinez, P.J. Higginbottom, N.A. Marks, Molecular dynamics simulations of the transformation of carbon peapods into double-walled carbon nanotubes Carbon. ,vol. 48, pp. 3592- 3598 ,(2010) , 10.1016/J.CARBON.2010.06.004