Enhanced magnetic moment in Fe-doped Pdn clusters (n=1-13): a density functional study

Barman, Sonali ; Kanhere, D. G. ; Das, G. P. (2009) Enhanced magnetic moment in Fe-doped Pdn clusters (n=1-13): a density functional study Journal of Physics: Condensed Matter, 21 (39). 396001_1-396001_10. ISSN 0953-8984

Full text not available from this repository.

Official URL: http://iopscience.iop.org/0953-8984/21/39/396001?f...

Related URL: http://dx.doi.org/10.1088/0953-8984/21/39/396001

Abstract

Here we report a systematic theoretical study of the equilibrium structures, electronic and magnetic properties of FePdn-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 Pdn clusters. Interestingly, in the mid-size region (n=5-7), Fe substitution in Pdn 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.

Item Type:Article
Source:Copyright of this article belongs to Institute of Physics Publishing.
ID Code:16014
Deposited On:16 Nov 2010 13:33
Last Modified:03 Jun 2011 04:54

Repository Staff Only: item control page