Methylthiolate adsorption on Au(1 1 1): Energetics, vibrational modes and STM imaging

A theoretical study of the electronic structure of self-assembled monolayers of methylthiolate on Au(1 1 1) is presented. We use density functional theory to calculate the adsorption energetics. Induced charge density plots and a projected density of states analysis permits us to understand the bonding characteristics. We also consider the vibrational modes of the molecule and the role played by different structural parameters on the appearance of STM topographical images.