Structural properties of metal-benzene, Mn(benzene)m, M=Ni, V complexes: an ab initio study

Interactions of Ni and V with benzene (Bz)-molecules are investigated using ab initio methods and tight-binding molecular dynamics (TBMD) simulations. The differences in the behavior for Ni and V is found to be consistent with their similar contrasting bonding behavior found in interactions with graphite, C60 and carbon nanotubes.