Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations

Article

关键词: REACTIVE FORCE-FIELD;    MECHANICAL-PROPERTIES;    CARBON NANOTUBE;    LAYER GRAPHENE;    AB-INITIO;    HYDROCARBONS;    IMPURITIES;    DEPOSITION;    REDUCTION;    DIAMOND;   

DOI  :  10.1103/PhysRevB.84.075460

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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