Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO) < inf> n and Mn < inf> 2 (GaO) < inf> n with n=1-7

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Structures, electronic and magnetic properties of Mn and Mn2 doped stoichiometric (GaO)n clusters with n = 1-7 are studied in the framework of density functional theory. Doping of a Mn atom is found to be energetically favorable in (GaO)n clusters and the equilibrium configurations are found to be determined by the metal-oxygen interactions. Mn prefers to maximize the number of Mn-O bonds by selecting a Ga site in the cluster which increases its coordination with oxygen. Addition of a Mn atom in Mn(GaO)n clusters results into the ground state to be either ferromagnetic or antiferromagnetic depending on the Mn coordination number and the Mn-Mn bond-length in the given Mn2(GaO)n cluster.

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Journal of Nanoparticle Research