https://doi.org/10.1140/epjd/e2015-60116-6
Regular Article
Geometrical shapes, stabilities and electronic behavior of small FexSny (x + y ≤ 5) atomic clusters
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: 19 February 2015
Received in final form: 22 July 2015
Published online: 15 September 2015
We report the results of DFT calculations wich were performed to investigate equilibrium structures, electronic properties and stability of small free FexSny clusters with x + y ≤ 5 within the framework of density functional theory as implemented in SIESTA code. We find that optimized structures of these binary clusters prefer geometries with high coordinations and show significant variations as compared to that of the pure clusters; all the clusters show magnetic behavior independently of the Fe concentration, the antiferromagnetic-like coupling betwen Fe-Sn is present generally. Also the electronic behavior is analized through the ionization potential, the electron affinity, the hardness and the HOMO-LUMO gap.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2015