Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2-10) Clusters

We study the geometries, stabilities, electronic and magnetic properties of (MgO)_n (n=2-10) clusters doped with a single Mn atom using the density functional theory with the gener-alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMg_n-1O_n (n=2-10) structures. The stability analysis clearly represents that the aver-age binding energies of the doped clusters are larger than those of the corresponding pure (MgO)_n clusters. Maximum peaks of the second order energy differences are observed for MnMg_n-1O_n clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO₂ which has 3.00 μB. Their magnetic be-havior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMg_n-1O_n clusters.