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Published Online: 19 April 2001
Accepted: February 2001

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

J. Chem. Phys. 114, 7615 (2001); https://doi.org/10.1063/1.1360245
Tomohiro Hayashi
  • National Institute of Materials and Chemical Research, 1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan
  • Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan
    • Yoshitada Morikawa
  • Joint Research Center for Atom Technology (JRCAT), National Institute for Advanced Interdisciplinary Research (NAIR), 1-1-4 Higashi, Tsukuba, Ibaraki 305-8562, Japan
  • School of Materials Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Tatsunokuchi, Ishikawa 923-1292, Japan
    • Hisakazu Nozoye
  • National Institute of Materials and Chemical Research, 1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan
  • Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan
    • more...
    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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    1. © 2001 American Institute of Physics.

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