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

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Abstract

We report DFT calculations about the global minimum structures, the stability and electronic properties of small free Fe x Cu 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.

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Authors and Affiliations

  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

    Elisa Marina Sosa-Hernández

  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

    Juan Martin Montejano-Carrizales

  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

    Pedro Gilberto Alvarado-Leyva

Authors
  1. Elisa Marina Sosa-Hernández
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  2. Juan Martin Montejano-Carrizales
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  3. Pedro Gilberto Alvarado-Leyva
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Correspondence to Pedro Gilberto Alvarado-Leyva.

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Sosa-Hernández, E.M., Montejano-Carrizales, J.M. & Alvarado-Leyva, P.G. Global minimum structures, stability and electronic properties of small Fe x Cu y (x + y ≤ 5) bimetallic clusters: a DFT study. Eur. Phys. J. D 71, 284 (2017). https://doi.org/10.1140/epjd/e2017-80376-2

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