Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site

Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site

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 me...

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Veröffentlicht in:The Journal of chemical physics 2001-05, Vol.114 (17), p.7615-7621
Hauptverfasser: Hayashi, Tomohiro, Morikawa, Yoshitada, Nozoye, Hisakazu
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container_issue 17
container_start_page 7615
container_title The Journal of chemical physics
container_volume 114
creator Hayashi, Tomohiro
Morikawa, Yoshitada
Nozoye, Hisakazu
description 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.
doi_str_mv 10.1063/1.1360245
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title Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site
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