volume 26, issue 10, P5843-5854 1982
DOI: 10.1103/physrevb.26.5843
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Abstract: Defect-state calculations on all-trans polyacetylene and polyparaphenylene have been performed in the framework of the adiabatic Huckel Hamiltonian with o. -bond compressibility. In polyacetylene, the study of the energetics of the separation of the radical (neutral defect) -ion (charged defect) pair induced upon doping indicates that the two defects tend to remain in close proximity, resulting in the formation of a polaron. The binding energy of the polaron is estimated to be about 0.05 eV with this model. A…

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