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

  • Hayashi T
  • Morikawa Y
  • Nozoye H
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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. ©

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