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| Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110) | |
El Akramine O; Lester WA; Krokidis X; Taft CA; Guimaraes TC; Pavao AC; Zhu RC(朱如曾) ; Lester, WA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
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| Source Publication | Molecular Physics
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| 2003 | |
| Volume | 101Issue:1-2Pages:277-285 |
| ISSN | 0026-8976 |
| Abstract | 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. |
| Keyword | Electron Localization Function Metal-surfaces Effective Potentials Wave-functions Clusters Atoms Dissociation Simulations Molecules Solids |
| DOI | 10.1080/00268970210162844 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000180293100030 |
| WOS Keyword | ELECTRON LOCALIZATION FUNCTION ; METAL-SURFACES ; EFFECTIVE POTENTIALS ; WAVE-FUNCTIONS ; CLUSTERS ; ATOMS ; DISSOCIATION ; SIMULATIONS ; MOLECULES ; SOLIDS |
| WOS Research Area | Physics |
| WOS Subject | Physics, Atomic, Molecular & Chemical |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/33727 |
| Collection | 力学所知识产出(1956-2008) |
| Corresponding Author | Lester, WA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA. |
| Recommended Citation 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.,...&Lester, WA .(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. |
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| File Name/Size | DocType | Version | Access | License | ||
| E67.pdf（293KB） | 会议论文 | 开放获取 | CC BY-NC-SA | View Download | ||
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