Engineering the magnetic properties of the Mn$_{13}$ cluster by doping

Soumendu Datta, Mukul Kabir, Abhijit Mookerjee, Tanusri Saha-Dasgupta

Published 2011-06-06Version 1

With a goal to produce giant magnetic moment in Mn$_{13}$ cluster which will be useful for practical applications, we have considered the structure and magnetic properties of pure Mn$_{13}$ cluster and substitutionally doped it with X = Ti, V, Cr, Fe, Co, Ni atom to produce Mn$_{12}$X clusters. We find that Ti and V substitutions in Mn$_{13}$ cluster are the most promising in terms of gaining substantial binding energy as well as achieving higher magnetic moment through ferromagnetic alignment of 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 Mn$_{13}$ cluster, predicted in the earlier work [Phys. Rev. Lett. {\bf 89}, 185504 (2002)] as a means to produce stable giant magnetic moment in Mn clusters upto cluster size of 5 Mn atoms.