Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals

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Abstract
Using first-principles density-functional calculations, we studied the adsorption of methylthiolate (CH3S) on (111)-surfaces of the transition metals belonging to group 10 (Ni, Pd, and Pt), and two group 11 metals, Ag and Au. By making a systematic comparison between the different metals, we identify general adsorption properties and clarify them in terms of the interplay between energies, structures and electronic details. On the basis of electron density arguments, we suggest an explanation for the preference of the face-centred cubic (fcc) above the hexagonal close-packed (hcp) hollow site for the adsorption onto (111) metal surfaces. In nanotechnological applications, our analysis may serve to rationalize the optimal choice of the substrate when a given property is required.