Eur. Phys. J. D (2016) 70: 208
https://doi.org/10.1140/epjd/e2016-70200-0

Regular Article

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

¹ DICIM, Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000 San Luis Potosí, S.L.P. México
² Instituto de Física “Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000 San Luis Potosí, S.L.P. México
³ Departamento de Física, Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000 San Luis Potosí, S.L.P. México

^a e-mail: jmmc@dec1.ifisica.uaslp.mx

Received: 17 March 2016
Published online: 18 October 2016

Abstract

We report DFT calculations about the global minimum structures, stability and electronic properties of small free Ni_xSn_y nanoalloys (x + y ≤ 5), by using the free SIESTA code. Our results show that the optimized structures of these binary nanoalloys prefer geometries with high coordination and show significant variations as compared to lower energies structures of the pure clusters. The excess energy reveals a favorable mixing of the constituent atoms for all the clusters studied here. The electronic behavior is analyzed through the ionization potential, electron affinity and hardness.