Structural properties of metal-benzene, MnðbenzeneÞm, 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. 2001 Elsevier Science B.V. All rights reserved. The interactions of transition metal atoms (TMA) with various low dimension forms of car-bon has been the subject of recent experimental and theoretical investigations [1–17]. All these in-vestigations affirm the contrasting bonding be-haviors of the 3d-TMA in their interaction with graphite, C60, single wall carbon nanotubes (SWCN), and benzene (Bz)-molecules beyond any reasonable doubt. In particular, detailed theoreti-cal studies of the interaction of graphite wit