First-Principles Study on Stability and Magnetism of MAln (M = Ni, Cu) (n = 1 - 9) Clusters

摘要

We have investigated the structures, stabilities and magnetism of NiAln and CuAln (n = 1 - 9) clusters systematically by using first-principles density functional theory. Our calculated results indicate that most of the ground state structures for the Al clusters doped with one nickel or copper atom are different from those of the corresponding pure Al clusters. NiAln and CuAln (n = 1 - 9) cluster ions have similar geometrical configurations to the corresponding neutral clusters, except for positive NiAl9 ion. The magnetic moments of NiAln (n = odd number) and CuAln (n = even number) cluster anions, neutrals and cations are 0, 1 μB, and 2 μB, respectively. The magnetic moments of NiAl4 and NiAl6 cluster anions, neutrals and cations are associated with 1 μB, 2 μB, and 3 μB, respectively. NiAl2, NiAl8 and CuAln (n = odd number) clusters do not have any net magnetic moment. But, NiAl2 and NiAl8 cluster ions have the net magnetic moment of 1 μB.