Electron Transport Through Octahedral Molybdenum Chalcogenide Clusters in Electrode–Cluster–Electrode Systems

Electron transport through molybdenum chalcogenide cluster molecules Mo6Q8 (Q = S, Se, and Te) located between two 1D monoatomic aluminum chains is studied using non-equilibrium Green's function. Electron transport depends on the cluster orientation relative to electrodes, the type of chalcogen atoms, and chemical the bonding between terminal aluminum and chalcogen atoms. Distances characterized by the maximum transport properties are determined from the scan of gaps between terminal atoms of the electrode and the molecule. Conductances of Mo6Se8 and Mo6Te8 clusters are shown to be comparable at the Fermi level, and in some cases, can surpass the conductance of the Mo6S8 cluster.