Structural and Electronic Properties of a Mo6S8 Cluster deposited on a Au(111) Surface

Atomic and electronic properties of the Mo6S8 cluster are investigated using DFT band structure calculations with pseudopotentials and a plane-wave basis set. The calculations showed that these clusters can be well bound on the surface in a potential well with degenerate local energy minima, despite a negligible net electron transfer between the two subsystems. The cluster may move freely inside this well on the surface. The cluster-surface binding is via S-Au bonds, with additional contributions of the Mo atom in the vicinity of the surface.