Abstract
The geometrical structures, relative stabilities, electronic, and magnetic properties of zinc-doped gold cluster anions Au(n)Zn(-) (2 < or = n < or = 10) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold cluster anions in shape, and no 3D isomers were obtained. Calculated dissociation energy, the second difference energy, and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The first vertical detachment energy of the anion clusters were calculated and compared with available experimental results. A good agreement between experimental and theoretical results suggests good prediction of the lowest-energy structures for all clusters calculated in the present study. Furthermore, both the local and total magnetic moments display a pronounced odd-even oscillation with the number of gold atoms.
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