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

被引：1

作者：

Zhou, Y. G. ^{[1
]}

Zu, X. T. ^{[1
,2
]}

Nie, J. L. ^{[1
]}

Xiao, H. Y. ^{[1
]}

机构：

[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China

[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

SURFACE REVIEW AND LETTERS | 2008年 / 15卷 / 05期

关键词：

Density functional theory; Mo; layer-by-layer; surface diffusion;

D O I：

10.1142/S0218625X08011822

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：661 / 668

页数：8

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