Engineering the magnetic properties of the Mn13 cluster by doping

Abstract

With a goal to produce a giant magnetic moment in a Mn13 cluster that will be useful for practical applications, we have considered the structure and magnetic properties of a pure Mn13 cluster and substitutionally doped it with X=Ti, V, Cr, Fe, Co, Ni atom respectively to produce Mn12X clusters. We find that Ti and V substitutions in a Mn13 cluster are the most promising in terms of gaining substantial binding energy as well as achieving a higher magnetic moment through ferromagnetic alignment of the atom-centered magnetic moments. This has been demonstrated in terms of energetics and electronic properties of the clusters. For comparison, we have also studied the effect of N capping of Mn13 cluster, predicted in an earlier work [ Phys. Rev. Lett. 89 185504 (2002)], as a means of producing stable giant magnetic moments in Mn clusters up to cluster sizes of five Mn atoms.