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Electronic State of Manganese Dioxide Substituted with Iron
김봉서,이동윤,오민욱,민복기,박수동,이희웅,정원섭 대한금속·재료학회 2009 METALS AND MATERIALS International Vol.15 No.1
The electronic states of Mn15O56 and Mn14FeO56 cluster models were theoretically calculated by the DV-Xα method, a first principle molecular orbital method that adopts the Hartree-Fock-Slater approximation. The Mn14FeO56 cluster model, wherein an Fe atom is substituted for the centermost Mn atom, shows a lower energy band gap than Mn15O56. The Fe atom substituted for the centermost Mn atom in the Mn15O56 model affects the interaction of Mn-3d and O-2p, as well as Fe-3d and O-2p. It is concluded that the electrical conductivity of Mn14FeO56 is improved over that of Mn15O56 by the substitution of the Fe atom for the Mn atom. The electronic states of Mn15O56 and Mn14FeO56 cluster models were theoretically calculated by the DV-Xα method, a first principle molecular orbital method that adopts the Hartree-Fock-Slater approximation. The Mn14FeO56 cluster model, wherein an Fe atom is substituted for the centermost Mn atom, shows a lower energy band gap than Mn15O56. The Fe atom substituted for the centermost Mn atom in the Mn15O56 model affects the interaction of Mn-3d and O-2p, as well as Fe-3d and O-2p. It is concluded that the electrical conductivity of Mn14FeO56 is improved over that of Mn15O56 by the substitution of the Fe atom for the Mn atom.