Adsorption of Li on Cu(1Â 1Â 0): Density-functional calculations

The adsorption of Li on Cu(1 1 0) surface has been studied using gradient-corrected density-functional calculations. Our calculations show that the hollow site is found to be the most stable on-surface site. The surface alloy is formed when Li atom substitutes Cu atom in the outermost layer, in excellent agreement with experiments. Work function analysis shows that when Li is adsorbed on Cu(1 1 0) surface, the work function decreases with increasing coverage, up to a minimum, and finally increase again because of the depolarization. From the surface diffusion analysis, we find that the diffusion of Li atoms on Cu(1 1 0) displays a distinct anisotropy and the low-energy surface diffusion channel for Li atom is along the furrow direction.