Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site
- 1 May 2001
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 114 (17) , 7615-7621
- https://doi.org/10.1063/1.1360245
Abstract
We studied the adsorption state of dimethyl disulfide and methylthiolate on the Au(111) surface by means of the density functional theory(DFT) within a generalized gradient approximation and experimental high-resolution electron energy loss spectroscopy (HREELS) techniques. It turns out that the methylthiolate adsorption is more stable than the dimethyl disulfide adsorption and that the most stable adsorption site for the methylthiolate is the bridge site slightly off-centered towards the fcc-hollow site with its S–C bond tilted from the surface normal by 53°. HREELS results are in excellent agreement with the DFT results, providing very strong support to the depicted adsorption scenario.Keywords
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