A COMPARATIVE-STUDY OF ORDERED AND DISORDERED DISTRIBUTION OF DEFECTSIN POLYAZINE DERIVATIVES

In this work we report the electronic structure of polyazine derivativ es, in the presence of conformational defects like bipolaron. The Nega tive Factor Counting technique and the Inverse Iteraction Method were used to find the electronic density of states and the wavefunctions, r espectively. Our results show a red shift at the Fermi energy fdr high concentration defect in disordered systems and, in ordered systems we have localized wavefunctions. Together with the extention of the high est occupied molecular orbital (HOMO) state, this indicates the possib ility to have the polymer in the metallic regime.