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- W2023588741 abstract "The electronic structures of TiO2, VO2, CrO2, MnO2, NbO2, TcO2 and RuO2 were studied by calculating the level structure of [Me2O10]12- (Me: metallic atom) clusters. The resulting level profiles in the valence-band region are generally in good agreement with the available optical, X-ray emission and XPS data. The calculated energy gap between the highest occupied MO and lowest unoccupied MO has been correlated with the electrical conductivity along the c axis of the crystal. A useful relationship is derived for the conductivity of the compounds ranging from semiconducting to quasi-metallic dioxides. Intensity analyses of the XPS spectra showed that the O2p region is substantially underestimated if the atomic-subshell photoionization cross section is used. Theoretical XPS spectra including the O2s region are presented by assuming, on a semi-empirical basis, that the O2p cross section is 1.7 times larger than in the atomic state." @default.
- W2023588741 created "2016-06-24" @default.
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- W2023588741 date "1981-11-01" @default.
- W2023588741 modified "2023-09-27" @default.
- W2023588741 title "Electronic structure and X-ray photoelectron spectra of rutile-family dioxides calculated by DV-Xα cluster method" @default.
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- W2023588741 doi "https://doi.org/10.1016/0378-4363(81)90108-x" @default.
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