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 x 2) and c(2 x 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. (C) 2008 Elsevier B.V. All rights reserved.
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