ON THE INTERACTIONS BETWEEN DOPANTS AND A CONJUGATED POLYMER

Results of first-principles calculations on trans polyacetylene doped periodically 100% and 33% with various monoatomic dopants are reported . The results are used in predicting hopping integrals between typical conjugated polymers and typical dopants of the order of 0.5 eV, the o ccurrence of dopant-derived orbitals in the closest proximity of the F ermi level, and fractional electron transfers between the dopants and the polymer. The main result is thus that the dopants do not solely ac t as a passive electron reservoir. This may be considered a theoretica l verification of the experimental ESR results of Bernier and coworker s.