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
	2005
发表期刊	Surface Review and Letters
ISSN	0218-625X
卷号	12 期号:5-6 页码:809-817
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.
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
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
URL	查看原文
WOS记录号	WOS:000237301600022
引用统计	被引频次：2[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/321006/35160
专题	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.