ADSORPTION OFLiONMo(110) SURFACE: A FIRST-PRINCIPLES STUDY

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), 2009, vol. 16, issue 04, 589-597

Abstract: Periodic, self-consistent, density functional theory calculations have been performed to investigateLiadsorption onMo(110) surface. It turns out that the long-bridge site is the most stable site and theLi–Mosurface alloy forms easily at high coverage with the substitution ofMobyLiatoms 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 Krogeret al.(Surf. Sci.449(2000) 227–235). Vibrational properties, diffusion barrier ofLialong theMo(110) surface, and the energy of formation of the surface have also been investigated forLiadsorption at various coverages.

Keywords: Density functional theory; Mo; Li; work function (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0218625X09013086

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