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

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

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Oxford; 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 (111). Focusing on the role of substrate vacancies, 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.