ADSORPTION OF LI ON Mo(110) SURFACE: A FIRST-PRINCIPLES STUDY

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	ADSORPTION OF LI ON Mo(110) SURFACE: A FIRST-PRINCIPLES STUDY
	Y. G. Zhou; X. T. Zu; J. L. Nie; H. Y. Xiao
	2009
发表期刊	Surface Review and Letters
ISSN	0218-625X
卷号	16 期号:4 页码:589-597
摘要	Periodic, self-consistent, density functional theory calculations have been performed to investigate Li adsorption on Mo(110) surface. It turns out that the long-bridge site is the most stable site and the Li-Mo surface alloy forms easily at high coverage with the substitution of Mo by Li atoms in the outermost layer. Work function analysis showed that the work function decreases dramatically as the coverage from 0 to 0.5 ML, and finally increases again at the coverage of 1 ML, which agrees well with the experimental finding of Kroger et al. (Surf. Sci. 449 (2000) 227-235). Vibrational properties, diffusion barrier of Li along the Mo(110) surface, and the energy of formation of the surface have also been investigated for Li adsorption at various coverages.
部门归属	[zhou, y. g.; zu, x. t.; nie, j. l.; xiao, h. y.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [zu, x. t.] 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;xtzu@uestc.edu.cn xiaotaozu@yahoo.com
关键词	Density Functional Theory Mo Li Work Function Structural-properties Hydrogen Adsorption Alkali-metals Work Function Anomalies Cesium Mo Sb Pseudopotentials Spectroscopy
URL	查看原文
WOS记录号	WOS:000270694000012
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/321006/32625
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. G. Zhou,X. T. Zu,J. L. Nie,et al. ADSORPTION OF LI ON Mo(110) SURFACE: A FIRST-PRINCIPLES STUDY[J]. Surface Review and Letters,2009,16(4):589-597.
APA	Y. G. Zhou,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2009).ADSORPTION OF LI ON Mo(110) SURFACE: A FIRST-PRINCIPLES STUDY.Surface Review and Letters,16(4),589-597.
MLA	Y. G. Zhou,et al."ADSORPTION OF LI ON Mo(110) SURFACE: A FIRST-PRINCIPLES STUDY".Surface Review and Letters 16.4(2009):589-597.