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- W2084328576 abstract "A density functional approach is used to study the interactions between M (M+) and benzene (M Ti, Cr, Ni or Cu) as model systems for polymer surface functional group/metal atom reactions leading to metallization. The calculated electronic and geometric structures are in agreement with those obtained in a previous MCPF study. The calculated dissociation energies agree well with experiments. Ti is found to bond to benzene more strongly than Ni, while Cu interacts very weakly with benzene." @default.
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- W2084328576 date "1995-09-01" @default.
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- W2084328576 title "Bonding in (η6-C6H6) M and (η6-C6H6) M+, M Ti, Cr, Ni, and Cu. A local spin density study" @default.
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- W2084328576 doi "https://doi.org/10.1016/0009-2614(95)00834-q" @default.
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