Adsorption of methanethiol on Au(111): role of Hydrogen bonds

P. G. LUSTEMBERG; P. N. AABUFAGER; M. L. MARTIARENA; H. F. BUSNENGO

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2014 vol. 610 p. 381 - 387

0009-2614

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 between 1/6 and 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.