Various possible molecular configurations of methylthiolate-adsorbed Au(111) c(4√ x 2√3) surfaces were studied by using density functional theory within a generalized gradient approximation. Assuming an unreconstructed substrate, 4-chain models which had 4 crystallographically distinct molecules in a unit cell were less stable than a 1-chain model (a simple √3 x √3 structure); being inconsistent with experimental observations. On the basis of the generalized gradient approximation calculations, the possibility of vacancy formation in the first Au layer of MeS adsorbed Au(111) surfaces was pointed out.

Methylthiolate-Induced Vacancy Formation on Au(111) - a Density Functional Theoretical Study. Y.Morikawa, C.C.Liew, H.Nozoye: Surface Science, 2002, 514[1-3], 389-93