Force Field for Copper Clusters and Nanoparticles
文献类型：期刊论文
| 作者 | Zhou CG ; Wu JP ; Chen L ; Wang Y ; Cheng HS ; ROBERT C. FORREY |
| 刊名 | Journal of Computational Chemistry
 |
| 出版日期 | 2009 |
| 卷号 | 30期号:14页码:2255–2266 |
| 关键词 | potential energy function force field clusters nanoparticles |
| 合作状况 | 国际 |
| 中文摘要 | An atomic force field for simulating copper clusters and nanoparticles is developed. More than 2000 cluster configurations of varying size and shape are used to constrain the parametrization of the copper force field. Binding energies for these training clusters were computed using density functional theory. Extensive testing shows that the copper force field is fast and reliable for near-equilibrium structures of clusters, ranging from only a few atoms to large nanoparticles that approach bulk structure. Nonequilibrium dissociation and compression structures that are included in the training set are also well described by the force field. Implications for molecular dynamics simulations and extensions to other metallic and covalent systems are discussed. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2010-01-06 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/221]  |
| 专题 | 宁波材料技术与工程研究所_宁波所知识产出 |
| 推荐引用方式 GB/T 7714 | Zhou CG,Wu JP,Chen L,et al. Force Field for Copper Clusters and Nanoparticles[J]. Journal of Computational Chemistry,2009,30(14):2255–2266. |
| APA | Zhou CG,Wu JP,Chen L,Wang Y,Cheng HS,&ROBERT C. FORREY.(2009).Force Field for Copper Clusters and Nanoparticles.Journal of Computational Chemistry,30(14),2255–2266. |
| MLA | Zhou CG,et al."Force Field for Copper Clusters and Nanoparticles".Journal of Computational Chemistry 30.14(2009):2255–2266. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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