title: Enhanced magnetic moment in Fe-doped Pd(n) clusters (n = 1-13): a density functional study.
abstract: Here we report a systematic theoretical study of the equilibrium structures, electronic and magnetic properties of FePd(n-1) clusters with n = 1-13, within the framework of density functional theory. The results show that the doping of a single Fe impurity enhances the binding energies as well as the magnetic moment of the Pd(n) clusters. Interestingly, in the mid-size region (n = 5-7), Fe substitution in Pd(n) clusters results in a three fold enhancement in the magnetic moment. We find that the geometries of the host clusters do not change significantly after the addition of an Fe atom, except for n = 6, 7, 11, 12. In the lowest energy configurations, the Fe atom tries to increase its coordination number by moving from the convex to the interior site as the number of Pd atoms varies from 2 to 12.
authors.affiliation: Department of Materials Science, Indian Association for the Cultivation of Science, Kolkata 700032, India.
authors.forename: Sonali
authors.initials: S
authors.lastname: Barman
authors.forename: D G
authors.initials: DG
authors.lastname: Kanhere
authors.forename: G P
authors.initials: GP
authors.lastname: Das