Structure of the methylthiolate monolayer on Ag(111): The role of substrate vacancies.

ABUFAGER, P.N.; L. ALVAREZ SORIA; MARTIARENA, M.L.; K. REUTER; H.F. BUSNENGO

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2011 vol. 503 p. 71 - 74

0009-2614

We use Density-Functional Theory to investigate the structure and stability of a methylthiolate self-assembled monolayer (SAM) on Ag (1 1 1). Focusing on the role of substratevacancies, we indeed find various structures with a reduced Ag-atom density in the outermost substrate layer that are significantly more stable than an unreconstructed SAM/substrate interface. The most stable structure exhibits a very small rumpling of the methylthiolate layer and a mean height of the anchoring S atoms above the surface that are both in excellent agreement with experiment. Previously reported discrepancies thus result from an insufficient configurational screening.