Structure, stability and magnetic properties of (NiAl)n(n ≤ 6) clusters

In this paper, density functional theory with generalized gradient approximation (GGA) for the exchange correlation potential has been used to calculate the energetically global-minimum geometries and electronic states of (NiAl)(n)(n <= 6) clusters. Full structural optimizations, analysis of energy and frequency calculation are performed. The most stable structures of (NiAl)(n) clusters are all three-dimensional structures except NiAl. The average bond lengths of (NiAl)(n) clusters are larger than that of Ni-2n, and are smaller than that of Al-2n. The binding energy per atom of Ni-2n and (NiAl)(n) has the same change trend, and that are larger than that of Al-2n. Stability analysis shows that Ni-8, (NiAl)(2) and Al-10 clusters have higher relative stability than other clusters. Mulliken analysis indicates that charges always transfer from Al atoms to Ni atoms, and the average charges of transfer from Al atoms to Ni atoms have a maximum at (NiAl)(6), implying the strong interaction between Al and Ni atoms in (NiAl)(6). The average atomic magnetic moments of (NiAl)(n) are smaller than that of true Ni-2n. The analysis of the static polarizability shows that the electronic structures of (NiAl)(n) clusters tend to be compact with the increase of atoms. (C) 2016 Elsevier Ltd. All rights reserved.