abstract

• We report the results of calculations which were performed to investigate the magnetic properties and energetic properties of equilibrium structures of small FeSn x (x = 1-8) clusters, within the framework of the density functional theory by using the SIESTA code. The presence of the Fe impurity modifies the equilibrium geometries and the spin state of the free Sn clusters. All the FeSn clusters present magnetic order and show a dependence with the concentration x; in some cases the magnetic order into the cluster is ferromagnetic-like, generally the magnetic coupling in Sn atoms is ferromagnetic-like but our results show than in some clusters coexist the antiferromagnetic-like order with the ferromagnetic-like order in the Sn atoms. We have studied the fragmentation of the clusters and our results show the absence of a predominant fragmentation channel. The presence of the impurity induces a low value of HOMO-LUMO gap with respect to free Sn clusters. © 2015 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.

authors

• Aguilera Granja Juan Faustino
• Leyva P.G.-A.
• Montejano Carrizales Juan Martin
• Sosa-Hernández E.M.

publication date

• 2015-01-01

published in

• European Physical Journal D  Journal

keywords

• Clusters and Nanostructures

Digital Object Identifier (DOI)

• 10.1140/epjd/e2015-50804-6

start page

end page

volume

• 69

issue

• 2