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DC Field | Value | Language |
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dc.citation.number | 7 | - |
dc.citation.startPage | 075460 | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 84 | - |
dc.contributor.author | Fonseca, Alexandre F. | - |
dc.contributor.author | Lee, Geunsik | - |
dc.contributor.author | Borders, Tammie L. | - |
dc.contributor.author | Zhang, Hengji | - |
dc.contributor.author | Kemper, Travis W. | - |
dc.contributor.author | Shan, Tzu-Ray | - |
dc.contributor.author | Sinnott, Susan B. | - |
dc.contributor.author | Cho, Kyeongjae | - |
dc.date.accessioned | 2023-12-22T06:06:47Z | - |
dc.date.available | 2023-12-22T06:06:47Z | - |
dc.date.created | 2015-07-29 | - |
dc.date.issued | 2011-08 | - |
dc.description.abstract | 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. | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.84, no.7, pp.075460 | - |
dc.identifier.doi | 10.1103/PhysRevB.84.075460 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.scopusid | 2-s2.0-80052405301 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/13136 | - |
dc.identifier.url | http://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.075460 | - |
dc.identifier.wosid | 000293774400009 | - |
dc.language | 영어 | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title.alternative | Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations | - |
dc.title | Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scopus | - |
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