TY - JOUR
T1 - Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations
AU - Fonseca, Alexandre F.
AU - Lee, Geunsik
AU - Borders, Tammie L.
AU - Zhang, Hengji
AU - Kemper, Travis W.
AU - Shan, Tzu Ray
AU - Sinnott, Susan B.
AU - Cho, Kyeongjae
PY - 2011/8/11
Y1 - 2011/8/11
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.84.075460
DO - 10.1103/PhysRevB.84.075460
M3 - Article
AN - SCOPUS:80052405301
VL - 84
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 7
M1 - 075460
ER -