First-principles study on the geometry and stability of hydrogen on the Ta(001)(1 x 1) surface

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	First-principles study on the geometry and stability of hydrogen on the Ta(001)(1 x 1) surface
	L. Xu ; H. Y. Xiao ; X. T. Zu
刊名	Surface Review and Letters
	2005
卷号	12 期号:5-6 页码:809-817
关键词	tantalum hydrogen density functional calculations chemisorption surface structure relaxations energy-loss spectroscopy adsorption-kinetics work function w 001 sites ru(001) chemisorption tungsten w(100) states
ISSN号	0218-625X
中文摘要	The adsorption of hydrogen atoms on the Ta(001)(1 x 1) surface is studied by first-principles density functional calculations within the generalized gradient approximation. It turns out that at 1 ML, coverage bridge site is energetically preferred over three-fold hollow site. This result does not support a recent LEED and HREELS observation that three-fold hollow site was preferred. The layer separation between the H atom and the topmost Ta atom is 1.12 angstrom and 0.55 angstrom for bridge and three-fold hollow site, respectively. Atomic distance between the H atom and the first layer Ta atom is 1.998 angstrom for bridge and 2.06 angstrom for three-fold site. The structural and energetic properties of H/W(100)(1 x 1) have been calculated. The results are shown to be in excellent agreement with available experimental and theoretical analysis. We find that the adsorption behavior of hydrogen on Ta(001)(1 x 1) surface is very similar to that of H/W(100) system.
原文出处	://WOS:000237301600022
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35160]
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	L. Xu,H. Y. Xiao,X. T. Zu. First-principles study on the geometry and stability of hydrogen on the Ta(001)(1 x 1) surface[J]. Surface Review and Letters,2005,12(5-6):809-817.
APA	L. Xu,H. Y. Xiao,&X. T. Zu.(2005).First-principles study on the geometry and stability of hydrogen on the Ta(001)(1 x 1) surface.Surface Review and Letters,12(5-6),809-817.
MLA	L. Xu,et al."First-principles study on the geometry and stability of hydrogen on the Ta(001)(1 x 1) surface".Surface Review and Letters 12.5-6(2005):809-817.