INTERATOMIC POTENTIALS IN CONDUCTING POLYMER SYSTEMS

Although the crystal structures of some ion-doped lattices of polyacetylene and polyparaphenylene have been investigated by diffraction methods there remain ambiguities both in the overall structures and in the precise locations of the dopant ions. We have used bonding and non-bonding interatomic potentials developed from empirical and quantum chemical data in a CASCADE atomistic lattice simulation method which permits full optimization of the lattic geometry. These calculations lead to stable structures which are consistent with diffraction data, and suggest the tendency of these lattices towards polymorphism.