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Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO)n and Mn2(GaO)n with n = 1-7

Rahane, Mrinalini and Pandey, Ravindra (2010) Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO)n and Mn2(GaO)n with n = 1-7. Journal of Nanoparticle Research, 12 (3). pp. 727-736.

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Official URL: http://dx.doi.org/10.1007/s11051-010-9871-z

Abstract

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.

Item Type:Article
ID Code:9131
Deposited By:Prof. Alexey Ivanov
Deposited On:13 May 2010 12:53
Last Modified:13 May 2010 13:19

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