EFFECT OF BIPOLARON TYPE OF DEFECT ON THE POLYACETYLENE-POLYCARBONITRILE COPOLYMER

In the present work we report a theoretical study on the effect of the presence of conformational defects like bipolaron on the electronic p roperties of polyacetylene-polycarbonitrile copolymers. Negative Facto r Counting and inverse iteraction techniques have been used to evaluat e densities of states and wave functions, respectively. Our results sh ow a finite density of state at the Fermi energy for high concentratio n defect. This fact, together with the extention of the highest occupi ed molecular orbital (HOMO) state, indicate the possibility to have th e copolymer in the metallic regime.