Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

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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)
刊名	Molecular Physics
	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
内容类型	期刊论文
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.