Half-sandwich metal atom complexes with benzene: a model for adsorption onto graphite

A density functional theory study of the preferred binding position in metal–benzene complexes, where the metal atoms include Cu, Ag, Au, Ni, V, Co and Cr, is described. There exists an interesting and useful correlation between the preferred metal atom attachment site in the benzene complex and the preferred binding position of the atom on a graphite surface. Furthermore, the binding of metal atom dimers to benzene appears to reflect much of the electronic interaction of such species on the graphite surface. The binding orientation of silver and nickel dimers on graphite is also reflected in the simpler benzene complex.