Theory of the Electronic Structure of ReO_3 (001) Surface and the Surface Oxygen Vacancy
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概要
- 論文の詳細を見る
The surface electrouaic structure of Re03 is investigated by the discrete-variational (DV)-Xa cluster method. Two naodels. of the neutral (001) surfaceare proposed; a) rough surface model and b) smooth surface model. Jut the formermodel one half of the top Re.ions are covered by oxygen ions, while in the lattermodel the formal charge of the top Re ioz'n is varied from that of the bulk Re ions.The level position, the orbital components and the electrout occupatiout numberof the intriuasic surface state are found to differ greatly according to the surfacemodel. The electroztic state of the defect level induced by the surface O vacancyis investigated in detail and discussed in relation to the catalytic activity.
- 社団法人日本物理学会の論文
- 1980-09-15
著者
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Tsuda Nobuo
National Institute For Researches In Inorganic Materials
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MINAMI Fujio
National Institute for Research in Inorganic Materials
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Minami Fujio
National Institute For Researches In Inorganic Materials
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Tsukada Masaru
Institute For Molecular Science
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Tsuda Nobuo
National Institute For Research In Inorganic Materials
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Tsukada Masaru
Institute For Molecular Sciencce
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