First-Principles Study on Stability and Magnetism ofNimAln(m=1–3,n=1–9) Clusters

摘要

The investigation on the structures, stabilities, and magnetism ofNimAln(m=1–3,n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from four atoms. All the ground-state structures for the Ni-Al clusters are different from those of the corresponding pure Al clusters with the same number of atoms except for three atoms. The Mulliken population analysis shows that some charges transfer from the Al atoms to the Ni atoms.NiAln(n = odd number) cations, Ni2Al6neutral, Ni2Al1and Ni3Al cations and anions, and Ni3Al5anion have the magnetic moments of 2 μB. The magnetic moments of NiAl4and NiAl6cluster neutrals and cations are 2 μBand 3 μB, respectively. All the other cluster neutrals and ions do not have any nontrivial magnetic moments. The 3d electrons in Ni atoms are mainly responsible for the magnetism of the mixed Ni-Al clusters.