Adsorption of methanethiol on Au(1 1 1): Role of hydrogen bonds

P.G. LUSTEMBERG; , P. N. ABUFAGER; M. L. MARTIARENA; H. F. BUSNEGO

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 structuresinvolving methanetiol molecularly adsorbed on Au(111).In particular, we consider possible cooperative effectslike the formation of dimers and chains of molecules interacting through SH$\cdots$SH H-bonds.We conclude that structures of dimer H-bonds are the most stable onesfor molecular coverages  1/6 $\lesssim \theta \leq$ 1/3. For thisrange 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.