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

Alexandre F. Fonseca, Geunsik Lee, Tammie L. Borders, Hengji Zhang, Travis W. Kemper, Tzu Ray Shan, Susan B. Sinnott, Kyeongjae Cho

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

The reactive empirical bond order (REBO) potential developed by Brenner et al. for molecular dynamics (MD) simulations of hydrocarbons, and recently extended to include interactions with oxygen atoms by Ni, 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.

Original languageEnglish (US)
Article number075460
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number7
DOIs
StatePublished - Aug 11 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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