Ab initio cluster model study of polymer-metal interactions

The interactions of hydrocarbon clusters representing polyethylene with Al, Cu and Zn are studied using an ab initio atomic cluster model. Relativistic effective core potentials and full point-group symmetry were employed. A single polyethylene chain is taken to be represented by two hydrocarbon clusters, one cluster is comprised of 3 carbon and 8 hydrogen atoms, the other hydrocarbon cluster is comprised of 5 carbon and 12 hydrogen atoms. The nature of the interactions are investigated by computing potential energy surfaces, electron populations and orbital energies of systems of interest. It is found that the interaction of hydrocarbon cluster with Al is stronger than that with Cu and Zn. This study suggests the feasibility of carrying-out relativistic effective core potential calculation to numerically characterize the comparative adhesion properties of polymers with different types of metal surfaces. (C) 1998 Elsevier Science Ltd. All rights reserved.