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; International Center for Material Physics, Chinese Academy of Sciences, Shenyang 110015, 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)
Abstract
Periodic, self-consistent, density functional theory calculations have been performed to investigate Li adsorption on Mo(110) surface. It turns out that the long-bridge site is the most stable site and the LiâMo surface alloy forms easily at high coverage with the substitution of Mo by Li atoms 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 Kroger et al. (Surf. Sci. 449 (2000) 227â235). Vibrational properties, diffusion barrier of Li along the Mo(110) surface, and the energy of formation of the surface have also been investigated for Li adsorption at various coverages.
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Article provided by World Scientific Publishing Co. Pte. Ltd. in its journal Surface Review and Letters.