Structural and electronic properties ofMo6S8clusters deposited on a Au(111) surface investigated with density functional theory

Abstract

The stability and the change of the structural and electronic properties of the molybdenum sulfide cluster ${\mathrm{Mo}}_{6}{\mathrm{S}}_{8}$ upon adsorption on the Au(111) surface are investigated by density functional band-structure calculations with pseudopotentials and a plane-wave basis set. The nearly cubic cluster preferably adsorbs via a face and maintains its structural integrity. It experiences a strong, mostly nonionic attraction to the surface at several quasi-isoenergetic adsorption positions. The analysis of the electronic structure reveals a negligible electron transfer and S-Au hybridized states, which indicate that the cluster-surface interaction is dominated by S-Au bonds, with minor contributions from the Mo atom in the surface vicinity. All results indicate that ${\mathrm{Mo}}_{6}{\mathrm{S}}_{8}$ clusters on the Au(111) surface are still redox active and can be employed as surface-active agent in the integration of noble metal and ionic or biological components within nanodevices.