Open AccessReparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations
Author(s) -
Alexandre F. Fonseca,
Geunsik Lee,
Tammie L. Borders,
Hengji Zhang,
Travis Kemper,
Tzu-Ray Shan,
Susan B. Sinnott,
Kyeongjae Cho
Publication year - 2011
Publication title -
physical review b
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.84.075460
Subject(s) - molecular dynamics , graphene , oxide , materials science , density functional theory , work (physics) , oxygen , binding energy , hydrogen bond , potential energy , chemical physics , thermodynamics , physics , atomic physics , molecule , nanotechnology , quantum mechanics , metallurgy
The reactive empirical bond order (REBO) potential developed by Brenner et al. [Phys. Rev. B 42, 9458 (1990); J. Phys. Condens. Matter 14, 783 (2002)] for molecular dynamics (MD) simulations of hydrocarbons, and recently extended to include interactions with oxygen atoms by Ni et al. [J. Phys. Condens. Matter 16, 7261 (2004)], is modified for graphene-oxide (GO). Based on density-functional-theory (DFT) calculations, we optimized the REBO-CHO potential (in which CHO denotes carbon, hydrogen, and oxygen) to improve its ability to calculate the binding energy of an oxygen atom to graphene and the equilibrium C-O bond distances. In this work, the approach toward the optimization is based on modifying the bond order term. The modified REBO-CHO potential is applied to investigate the properties of some GO samples.close111
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