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

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 diffe...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Conference series 2021-05, Vol.1938 (1), p.12002
Main Authors: Blanco, J, Guevara, U, Lozada, R, Castro, O
Format: Article
Language:English
Subjects:
Aluminum
Binding energy
Density functional theory
Molecular orbitals
Nanoclusters
Nickel
Symmetry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1938/1/012002