First-principles study of sulfur adsorption on Mo(110)

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	First-principles study of sulfur adsorption on Mo(110)
	Y. G. Zhou; X. T. Zu; J. L. Nie; H. Y. Xiao
	2008
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	353 期号:1-3 页码:109-114
摘要	The adsorption of adatom sulfur on the Mo(1 1 0) surface is studied using projector-augmented-wave method based on density-functional theory. It is confirmed that S energetically favors the hollow site for both p(2 x 2) and c(2 x 2) phases. The optimized geometries are in reasonable agreement with other theoretical and experimental results. Then based on the most preferred site, we investigate the work-function change, vibrational frequencies and density of states. (C) 2008 Elsevier B.V. All rights reserved.
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
关键词	Augmented-wave Method Ab-initio Ultrasoft Pseudopotentials Surfaces Mo Elements Metals Cr
URL	查看原文
WOS记录号	WOS:000261134700015
引用统计	被引频次：13[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/321006/33399
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. First-principles study of sulfur adsorption on Mo(110)[J]. Chemical Physics,2008,353(1-3):109-114.
APA	Y. G. Zhou,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2008).First-principles study of sulfur adsorption on Mo(110).Chemical Physics,353(1-3),109-114.
MLA	Y. G. Zhou,et al."First-principles study of sulfur adsorption on Mo(110)".Chemical Physics 353.1-3(2008):109-114.