Regular Article

Global minimum structures, stability and electronic properties of small Fe_xCu_y (x + y ≤ 5) bimetallic clusters: a DFT study

¹ Doctorado Institucional de Ciencia e Ingeniería de Materiales, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, c.p. 78000 San Luis Potosí, S.L.P., Mexico
² Instituto de Física “Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, c.p. 78000 San Luis Potosí, S.L.P., Mexico
³ Departamento de Física, Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, c.p. 78000 San Luis Potosí, S.L.P., Mexico

^a e-mail: pal@galia.fc.uaslp.mx

Received: 2 June 2017
Published online: 14 November 2017

Abstract

We report DFT calculations about the global minimum structures, the stability and electronic properties of small free Fe_xCu_y nanoalloys (x + y ≤ 5), by using DFT as implemented in SIESTA code. Our results show that the optimized structures of these binary nanoalloys prefer planar geometries in the majority of the cases, these geometries correspond to the same geometry that the corresponding pure Cu clusters. The nanoalloys present magnetic behavior where the ferromagnetic-like order is prefered by the ground state structures, our results show that the total magnetization increases with the number of Fe atoms in the cluster. The electronic behavior is analyzed through the ionization potential, electron affinity, and the hardness.