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

摘要

The investigation on the structures, stabilities, and magnetism of NimAln (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, Ni2Al6 neutral, Ni2Al1 and Ni3Al cations and anions, and Ni3Al5 anion have the magnetic moments of 2 μ B. The magnetic moments of NiAl4 and NiAl6 cluster neutrals and cations are 2 μ B and 3 μ B, 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.