First-principles study of H adsorption on and absorption in Cu(111) surface

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	First-principles study of H adsorption on and absorption in Cu(111) surface; First-principles study of H adsorption on and absorption in Cu(111) surface
	J. L. Nie; H. Y. Xiao; X. T. Zu
	2006 ; 2006
发表期刊	Chemical Physics ; Chemical Physics
ISSN	0301-0104 ; 0301-0104
卷号	321 期号:1-2 页码:48-54
摘要	Periodic, self-consistent density functional theory calculations have been employed to investigate hydrogen adsorption on and absorption in Cu(111) surface. It turns out that subsurface site adsorption was not preferred below 1 ML coverage. This result does not support the observations reported by Lee and Plummer that subsurface site was preferred at high coverage (between 0.5 and 0.66 ML) [Surf. Sci. 498 (2002) 229]. The loss peak of 928 cm(-1) assigned to absorbed H at a subsurface site in their work has been attributed to asymmetric stretching mode for surface threefold hollow site adsorption, resulting from a reduced symmetry of adsorbed hydrogen from our calculations. (c) 2005 Elsevier B.V.. All rights reserved.; Periodic, self-consistent density functional theory calculations have been employed to investigate hydrogen adsorption on and absorption in Cu(111) surface. It turns out that subsurface site adsorption was not preferred below 1 ML coverage. This result does not support the observations reported by Lee and Plummer that subsurface site was preferred at high coverage (between 0.5 and 0.66 ML) [Surf. Sci. 498 (2002) 229]. The loss peak of 928 cm(-1) assigned to absorbed H at a subsurface site in their work has been attributed to asymmetric stretching mode for surface threefold hollow site adsorption, resulting from a reduced symmetry of adsorbed hydrogen from our calculations. (c) 2005 Elsevier B.V.. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com ; univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	Density Functional Theory Calculations Density Functional Theory Calculations Copper Copper Hydrogen Hydrogen Subsurface Subsurface Energy-loss Spectroscopy Energy-loss Spectroscopy Subsurface Occupation Subsurface Occupation Atomic-hydrogen Atomic-hydrogen Chemisorption Chemisorption Pseudopotentials Pseudopotentials Vibration Vibration Dynamics Dynamics Pt(111) Pt(111)
URL	查看原文 ; 查看原文
WOS记录号	WOS:000234915200006 ; WOS:000234915200006
引用统计	被引频次：32[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34407
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. L. Nie,H. Y. Xiao,X. T. Zu. First-principles study of H adsorption on and absorption in Cu(111) surface, First-principles study of H adsorption on and absorption in Cu(111) surface[J]. Chemical Physics, Chemical Physics,2006, 2006,321, 321(1-2):48-54, 48-54.
APA	J. L. Nie,H. Y. Xiao,&X. T. Zu.(2006).First-principles study of H adsorption on and absorption in Cu(111) surface.Chemical Physics,321(1-2),48-54.
MLA	J. L. Nie,et al."First-principles study of H adsorption on and absorption in Cu(111) surface".Chemical Physics 321.1-2(2006):48-54.