Electronic and structural properties in nanocluster Aln−xNix

• Autores: Blanco, J., Guevara, U., Lozada Yavina, Rafael Alejandro, Castro, O.
• Formato: objeto de conferencia
• Fecha de Publicación: 2021
• Institución: Universidad Tecnológica del Perú
• Repositorio: UTP-Institucional
• Lenguaje: inglés
• OAI Identifier: oai:repositorio.utp.edu.pe:20.500.12867/4344
• Enlace del recurso: https://hdl.handle.net/20.500.12867/4344; http://doi.org/10.1088/1742-6596/1938/1/012002
• Nivel de acceso: acceso abierto
• Materia: Nanocluster; Propiedades de la materia; https://purl.org/pe-repo/ocde/ford#1.04.00

In this paper, we study electronic isosurfaces and structural properties in nanoclusters Aln−xNix 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 Al10, with a D2h symmetry, and the structure with the minimum binding energy corresponded to Ni20, with a C2v symmetry.