First-principle Study of AunSc (n = 2–13) Clusters

The geometries, stabilities, electronic, and magnetic properties of AunSc clusters have been systematically investigated by density functional theory. The lowest energy structures of AunSc favor planar structure and the doped Sc atom does not disturb the frame of Aun clusters with n ≤ 11. For n ≥ 12, Sc atom is fully encapsulated by the Au cages. From the analysis of the second-order energy difference, the fragmentation energies, vertical ionization potential, 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 Aun. For n ≤ 11, the total magnetic moments of AunSc 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.