Bonding in (η6-C6H6) M and (η6-C6H6) M+, M  Ti, Cr, Ni, and Cu. A local spin density study

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.