First-principle Study of Au_nSc (n=2～13) Clusters

The geometries, stabilities, electronic, and magnetic properties of Au_nSc clusters have been systematically investigated by density functional theory. The lowest energy structures of Au_nSc favor planar structure and the doped Sc atom does not disturb the frame of Au_nclusters with n≤11. For n≥12, Sc atom is fully encapsulated by the Au cages. From theanalysis of the second-order energy difference, the fragmentation energies, vertical ionizationpotential, vertical electron affinity, and HOMO-LUMO gap, the clusters with odd Au atoms possess relatively higher stabilities than their neighbor size. The doping of Sc atom can greatly improve the stability and change the sequence of chemical activity for Au_n. For n≤11, the total magnetic moments of Au_nSc appear the alternation between 0.00 and 1.00 μB. The total magnetic moments are quenched when Sc is trapped into the Au cages with n≥12.