논문 해외 국제전문학술지(SCI급) Electronic State of Manganese Dioxide Substituted with Iron
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2009-02
- 저자명 오민욱
- 학술지명 METALS AND MATERIALS INTERNATIONAL
- 발행처명 대한금속재료학회
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 11
홈페이지논문 초록 (Abstract)
The electronic states of Mn15O56 and Mn14FeO56 cluster models were theoretically calculated by the DV-X alpha 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.