Engineering the magnetic properties of the Mn₁₃ cluster by doping

Original · EN

With a goal to produce giant magnetic moment in Mn₁₃ cluster which will be useful for practical applications, we have considered the structure and magnetic properties of pure Mn₁₃ cluster and substitutionally doped it with X = Ti, V, Cr, Fe, Co, Ni atom to produce Mn₁₂X clusters. We find that Ti and V substitutions in Mn₁₃ 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 Mn₁₃ cluster, predicted in the earlier work [Phys. Rev. Lett. 89, 185504 (2002)] as a means to produce stable giant magnetic moment in Mn clusters upto cluster size of 5 Mn atoms.