WILL BIPOLARONS BE FORMED IN HEAVILY OXIDIZED POLYANILINE

The energetic stability and electronic structure of a polaron lattice generated in heavily oxidized polyaniline (PAn) were theoretically examined using the one-dimensional tight-binding self consistent field-crystal orbital (SCF-CO) method. The spin system in the polaron lattice was first explicitly treated by the calculation for PAn. Geometry for the heavily oxidized PAn was essentially taken from the experimental data for the oligomer salt. The calculation results show that the formation of a polaron structure is dominant over that of bipolarons. The reason for the dominance of the polaron lattice is discussed. © 1990.