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
	J. L. Nie ; H. Y. Xiao ; X. T. Zu
刊名	Chemical Physics
	2006
卷号	321 期号:1-2 页码:48-54
关键词	density functional theory calculations copper hydrogen subsurface energy-loss spectroscopy subsurface occupation atomic-hydrogen chemisorption pseudopotentials vibration dynamics pt(111)
ISSN号	0301-0104
中文摘要	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.
原文出处	://WOS:000234915200006
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34407]
专题	金属研究所_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[J]. Chemical Physics,2006,321(1-2):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.