Eur. Phys. J. D (2014) 68: 81
https://doi.org/10.1140/epjd/e2014-40830-3

Regular Article

Structure and magnetic properties of Fe_nGd clusters, n = 12 − 19

¹ Department of Physics, Florida A&M University, Tallahassee, 32307 Florida, USA
² Department of Chemistry and Biochemistry, Florida State University, Tallahassee, 32306 Florida, USA
³ College of Engineering & Science, Louisiana Tech University, LA 71272 Ruston, USA

^a e-mail: gennady.gutsev@famu.edu

Received: 24 December 2013
Published online: 23 April 2014

Abstract

The electronic, geometrical, and magnetic structures of iron clusters Fe_n substituted with a single Gd atom are studied using density functional theory with generalized gradient approximation for n = 12 − 19. An all electron basis set of a triple-ζ quality is chosen for the iron atoms whereas an effective core potential and the basis set of a triple-ζ quality are used for the Gd atom in optimizations of Fe_nGd clusters. The lowest total energy state of a Fe_nGd cluster was found to possess a geometrical structure where the Gd atom substitutes for a surface Fe atom of the Fe_n+1 cluster at given n. The total spin of a substituted cluster is larger than the total spin of the lowest total energy state of a unary iron cluster with the same number of atoms. The binding energy per atom in a substituted Fe_n−1Gd cluster is somewhat smaller than the binding energy per atom in a non-substituted Fe_n cluster. That is, the Gd substitution increases the total spin magnetic moment but destabilizes substituted iron clusters.