Effect of bipolaron type of defect on the polyacetylenepolycarbonitrile copolymer

In the present work we report a theoretical study on the effect of the presence of conformational defects like bipolaron on the electronic properties of polyacetylene-polycarbonitrile copolymers. Negative Factor Counting and inverse iteraction techniques have been used to evaluate densities of states and wave functions, respectively. Our results show a finite density of state at the Fermi energy for high concentration defect. This fact, together with the extention of the highest occupied molecular orbital (HOMO) state, indicate the possibility to have the copolymer in the metallic regime.