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 language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Aug 11 2011|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics