Density-functional investigation of the geometries, stabilities, electronic, and magnetic properties of gold cluster anions doped with aluminum: (1 ⩽ n ⩽ 8)

The geometrical structures, relative stabilities, electronic and magnetic properties of the Au n Al - (1 ⩽ n ⩽ 8) clusters are systematically investigated by the first-principles density functional calculations at the PW91PW91 level. The results show that doping with a single Al atom can dramatically affect the ground-state geometries of the Au n + 1 - clusters. The calculated fragmentation energy, second-order difference of the total energies and the highest occupied-lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps exhibit an interesting, oscillatory behavior as a function of the cluster size. Furthermore, both the total and local magnetic moments display an obvious even–odd alternation phenomenon with the number of gold atoms.