Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

We investigate the physisorption of a polyene molecule onto the basal plane of graphite. We use an ab initio Hartree—Fock quantum-chemical approach, including correlation effects via second-order Møller—Plesset perturbation theory, to study the geometric and electronic structure of the butadiene/benzene complex chosen as a model system. The aim of this work is to define general trends concerning the evolution in complex stability and nature of the interactions taking place between the substrate and the adsorbate, according to the configuration adopted by the complex.