Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)
文献类型：期刊论文
| 作者 | El Akramine O; Lester WA; Krokidis X; Taft CA; Guimaraes TC; Pavao AC; Zhu RC(朱如曾)
|
| 刊名 | Molecular Physics
 |
| 出版日期 | 2003 |
| 卷号 | 101期号:1-2页码:277-285 |
| 关键词 | Electron Localization Function Metal-Surfaces Effective Potentials Wave-Functions Clusters Atoms Dissociation Simulations Molecules Solids |
| ISSN号 | 0026-8976 |
| 通讯作者 | Lester, WA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA. |
| 中文摘要 | The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface. |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | ELECTRON LOCALIZATION FUNCTION ; METAL-SURFACES ; EFFECTIVE POTENTIALS ; WAVE-FUNCTIONS ; CLUSTERS ; ATOMS ; DISSOCIATION ; SIMULATIONS ; MOLECULES ; SOLIDS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000180293100030 |
| 公开日期 | 2009-08-03 ; 2010-06-13 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/33727]  |
| 专题 | 力学研究所_力学所知识产出(1956-2008) |
| 推荐引用方式 GB/T 7714 | El Akramine O,Lester WA,Krokidis X,et al. Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)[J]. Molecular Physics,2003,101(1-2):277-285. |
| APA | El Akramine O.,Lester WA.,Krokidis X.,Taft CA.,Guimaraes TC.,...&Zhu RC.(2003).Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110).Molecular Physics,101(1-2),277-285. |
| MLA | El Akramine O,et al."Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)".Molecular Physics 101.1-2(2003):277-285. |
入库方式： OAI收割
来源：力学研究所
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