| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5375844 | Chemical Physics | 2008 | 6 Pages |
Abstract
The adsorption of adatom sulfur on the Mo(1Â 1Â 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(2Â ÃÂ 2) and c(2Â ÃÂ 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.
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Authors
Y.G. Zhou, X.T. Zu, J.L. Nie, H.Y. Xiao,