Electronic and structural properties in nanocluster Al n − x Ni x

Abstract

Abstract In this paper, we study electronic isosurfaces and structural properties in nanoclusters Al n − x Ni x using Density Functional Theory, with the Local Density Approximation; the density of state, the highest occupied molecular orbital and lowest unoccupied molecular orbital were determined for different structures, obtaining different values of the energies. We have obtained evidence of a contribution of d orbitals for pure Ni nanoclusters and Al-Ni nanoclusters. In addition, an overlapping of the sp orbitals is evident. We also determined that the structure with the greatest binding energy corresponded to Al 10, with a D 2 h symmetry, and the structure with the minimum binding energy corresponded to Ni 20, with a C 2 v symmetry.