First-principles study of sulfur adsorption on Mo(1Â 1Â 0)

The adsorption of adatom sulfur on the Mo(1 1 0) surface is studied using projector-augmented-wave method based on density-functional theory. It is confirmed that S energetically favors the hollow site for both p(2 × 2) and c(2 × 2) phases. The optimized geometries are in reasonable agreement with other theoretical and experimental results. Then based on the most preferred site, we investigate the work-function change, vibrational frequencies and density of states.