Structure and Bonding of Alkanethiols on Cu(111) and Cu(100)

A. FERRAL; E. M. PATRITO; P. PAREDES OLIVERA

American Chemical Society

Lugar: Washington; Año: 2006 vol. 110 p. 17050 - 17050

he local structure of the sulfur atom of methanethiolate and ethanethiolate on the Cu(111) and Cu(100)surfaces was investigated from first principles employing the periodic supercell approach in the framework of density functional theory. On the 111 surface, we investigated the (x3x3)R30° and (2 2) structures, whereas on the 100 surface, we investigated the p(2 2) and c(2 2) structures. The landscape of the potential energy surface on each metal surface presents distinctive features that explain th