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- W2090987688 abstract "Abstract The Fenske-Hall molecular orbital calculations were performed on the model cluster Cu3O1217−. The calculated results revealed that the major contribution to the electronic states near the Fermi level comes from the orbitals of Cu 3d and O 2p, with dominantly oxygen p character, and the oxidation beyond the Cu2+ state does not lead to Cu3+ but to O− state. There exists the strong covalent bonding between copper and neighboring oxygen ions, especially between the chain Cu(1) and bridge O(4) ions. The slight displacement of O(4) along the c-axis toward Cu(2) can result in a decrease in the HOMO-LUMO gap and a strengthening of the chain-plane coupling." @default.
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- W2090987688 date "1991-03-01" @default.
- W2090987688 modified "2023-09-27" @default.
- W2090987688 title "Electronic states of the Cu3O1217− model cluster" @default.
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- W2090987688 doi "https://doi.org/10.1016/0038-1098(91)90773-o" @default.
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