Electronic and structural properties in nanocluster Aln−xNix. Issue 1 (May 2021)

• Record Type: Journal Article
• Authors: Blanco, J; Guevara, U; Lozada, R; Castro, O
• Is Part Of: Journal of physics. Volume 1938:Issue 1(2021)
• Publication Date: 2021-05
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/1938/1/012002
• Languages: English
• ISSNs: 1742-6588

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.