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MnO2의 전자상태 및 화학결합에 미치는 천이금속 첨가의 효과
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  • MnO2의 전자상태 및 화학결합에 미치는 천이금속 첨가의 효과
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이동윤,김봉서,송재성,김양수
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전기전자재료학회논문지
권/호정보
2004년|17권 7호|pp.691-696 (6 pages)
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한국전기전자재료학회
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The electronic state and chemical bonding of $eta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{alpha}$ (the discrete variational X$_{alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.