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

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 Li-Mo 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) 227-235). 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.