FIRST-PRINCIPLES STUDY OFNiADSORPTION ONMo(110)

Y. G. Zhou, X. T. Zu (), J. L. Nie and H. Y. Xiao
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Y. G. Zhou: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
X. T. Zu: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China;
J. L. Nie: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
H. Y. Xiao: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China

Surface Review and Letters (SRL), 2008, vol. 15, issue 05, 661-668

Abstract: The adsorption ofNiatom on theMo(110)surface has been studied within the density functional theory framework. It turned out thatNi–Mosurface alloy was formed withNiatoms substitutingMoatom in the outermost layer. The subsurface site adsorption was found to be not preferred. Geometric analysis showed that the rumpling between substitutionalNiandMoin the first alloy layer was about 0.108 Å at medium and low coverage (Θ). In addition, the diffusion ofNion bare andNi-substitutionalMo(110)surface has been investigated. It was shown that the diffusion energy barrier was reduced as the increase of coverage on bareMo(110)surface, which supports the switch of growth mode layer-by-layer to Stranski–Krastanov as the function of coverage. SubstitutionalNiatom only slightly increases the energy barrier forNidiffusion onMo(110)surface.

Keywords: Density functional theory; Mo; layer-by-layer; surface diffusion (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X08011822

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