title: Do methanethiol adsorbates on the Au(111) surface dissociate?
abstract: The interaction of methanethiol molecules CH3SH 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.
authors.affiliation: Computational Center for Molecular Structure and Interactions, Department of Physics, Atmospheric Sciences, and General Science, Jackson State University, Jackson, Mississippi 39217, USA.
authors.forename: Jian-Ge
authors.initials: JG
authors.lastname: Zhou
authors.forename: Frank
authors.initials: F
authors.lastname: Hagelberg
mesh_terms: D000327:Adsorption; D020099:Coated Materials, Biocompatible / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013438:Sulfhydryl Compounds / Q000032:analysis / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D020099:Coated Materials, Biocompatible; D013438:Sulfhydryl Compounds; C005231:methylmercaptan; D006046:Gold