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- W2034349719 abstract "The electronic structure of intercalants in graphite intercalation compounds are discussed by using results of the discrete variational-Xα cluster calculations. The self-consistent calculations are carried out for the clusters C48H24M, where M = K, Li, Fe, Cl, Br and Br2. The nature of bonding between the intercalant and carbons is discussed in connection with the amount of charge transfer between them. Non-deformed atom-like orbital states are found for intercalants, Fe, Cl, Br and Br2, at the Fermi surface of a graphite. The ionicity of the intercalant in a dilute limit is also evaluated: K and Fe in graphite are found to be monovalent and between monovalent and divalent, respectively, and halides in graphite to be almost neutral." @default.
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- W2034349719 date "1981-05-01" @default.
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- W2034349719 title "The electronic structure calculations of the graphite intercalation compounds based on the SCF-DV-Xα cluster model" @default.
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- W2034349719 doi "https://doi.org/10.1016/0378-4363(81)90241-2" @default.
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