Density functional study on the structural, electronic, and magnetic properties of 3d transition-metal-doped Au5 clusters.

Density functional calculations have been performed for the structural, electronic, and magnetic properties of Au5M (M = Sc-Zn) clusters. Geometry optimizations indicate that the M atoms in low-energy Au5M isomers prefer to occupy the most highly coordinated position. The ground-state clusters except Au5Sc possess a planar structure. The vibrational spectra of the doped clusters are completely different from that of a pure gold cluster. The relative stability and chemical activity are investigated through the averaged binding energy and energy gap for the most stable Au5M clusters. It is found that the impurity atoms (not including the Zn atom) can enhance the thermal stability of the host cluster. The chemical activity of Au5M clusters is higher than that of the Au6 cluster. The calculated energy gaps are in accord with available approximate experimental data. The vertical ionization potential, the electron affinity, and photoelectron spectrum are computed and simulated theoretically for all of the ground-state clusters. The magnetism analyses show that the magnetic moment of these Au5M clusters varies from 0 to 5 μB by substituting a Au atom in a Au6 cluster with various M atoms and is mainly localized on the M atom for M = Ti-Ni.