Adsorption of methanethiol on Au(111): Role of hydrogen bonds

作者：Lustemberg P G^*; Abufager P N; Martiarena M L; Busnengo H F

来源：Chemical Physics Letters, 2014, 610: 381-387.

DOI：10.1016/j.cplett.2014.07.064

Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH...SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 less than or similar to theta <= 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism.

• 出版日期2014-8-28