abstract

• Abstract: We report DFT calculations about the global minimum structures, the stability and electronic properties of small free FexCuy nanoalloys (x %2b 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. Graphical abstract: [Figure not available: see fulltext.]. © 2017, EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature.

authors

• Alvarado Leyva Pedro Gilberto
• Montejano Carrizales Juan Martin
• Sosa-Hernández E.M.

publication date

• 2017-01-01

published in

• European Physical Journal D  Journal

keywords

• Clusters and Nanostructures

Digital Object Identifier (DOI)

• 10.1140/epjd/e2017-80376-2

start page

end page

volume

• 71

issue

• 11