The interaction of methanethiol molecules ${\mathrm{CH}}_3\mathrm{SH}$ with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanethiol molecules are adsorbed on the regular Au(111) surface. However, it breaks if defects are present in the Au(111) surface. At low coverage, the fcc region is favored for S atom adsorption, but at saturated coverage the adsorption energies at various sites are almost isoenergetic. The presented calculations show that a methanethiol layer on the regular Au(111) surface does not dimerize.

• Received 24 February 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.045505