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

被引：35

作者：

Fonseca, Alexandre F. ^{[1
,2
]}

Lee, Geunsik ^{[3
]}

Borders, Tammie L. ^{[4
]}

Zhang, Hengji ^{[3
]}

Kemper, Travis W. ^{[5
]}

Shan, Tzu-Ray ^{[5
]}

Sinnott, Susan B. ^{[5
]}

Cho, Kyeongjae ^{[2
,3
]}

机构：

[1] Univ Fed Fluminense, ICEx, Dept Fis, BR-27213415 Rio De Janeiro, Brazil

[2] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA

[3] Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA

[4] Univ N Texas, Dept Chem, Denton, TX 76203 USA

[5] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 07期

基金：

美国国家科学基金会;

关键词：

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

D O I：

10.1103/PhysRevB.84.075460

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

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.

引用

页数：9

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