FIRST-PRINCIPLES STUDY OF Ni ADSORPTION ON Mo(110)

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	FIRST-PRINCIPLES STUDY OF Ni ADSORPTION ON Mo(110)
	Y. G. Zhou; X. T. Zu; J. L. Nie; H. Y. Xiao
	2008
发表期刊	Surface Review and Letters
ISSN	0218-625X
卷号	15 期号:5 页码:661-668
摘要	The adsorption of Ni atom on the Mo(110) surface has been studied within the density functional theory framework. It turned out that Ni-Mo surface alloy was formed with Ni atoms substituting Mo atom in the outermost layer. The subsurface site adsorption was found to be not preferred. Geometric analysis showed that the rumpling between substitutional Ni and Mo in the first alloy layer was about 0.108 angstrom at medium and low coverage (Theta). In addition, the diffusion of Ni on bare and Ni-substitutional Mo(110) surface has been investigated. It was shown that the diffusion energy barrier was reduced as the increase of coverage on bare Mo(110) surface, which supports the switch of growth mode layer-by-layer to Stranski-Krastanov as the function of coverage. Substitutional Ni atom only slightly increases the energy barrier for Ni diffusion on Mo(110) surface.
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.;zhou, yg (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	Density Functional Theory Mo Layer-by-layer Surface Diffusion By-layer Growth Structural-properties Surface Metals Films Sb Mo Pseudopotentials Cu(111) Crystal
URL	查看原文
WOS记录号	WOS:000260803400020
引用统计	被引频次：1[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/321006/33400
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 Ni ADSORPTION ON Mo(110)[J]. Surface Review and Letters,2008,15(5):661-668.
APA	Y. G. Zhou,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2008).FIRST-PRINCIPLES STUDY OF Ni ADSORPTION ON Mo(110).Surface Review and Letters,15(5),661-668.
MLA	Y. G. Zhou,et al."FIRST-PRINCIPLES STUDY OF Ni ADSORPTION ON Mo(110)".Surface Review and Letters 15.5(2008):661-668.