科研之友
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摘要
We have systematically investigated the adsorption of methanethiolate (CH3S) on the Ag(111) surface employing density-functional theory. Various adsorption geometries have been considered and the energetically most favorable structure of CH3S/Ag(111) was identified. Though the calculated structural parameters for the layer spacing of the adsorbate relative to the nearest Ag layer and the S-Ag bond lengths are reasonable consistent with the experimental results, difference exists about the height corrugation in the S layer. Our results show that the buckling of the S layer observed in experiment might not represent the true atomic positions.
- 出版日期2006-12
- 单位厦门大学
