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1 December 1997 Charge transport mechanism in transpolyacetylene
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Both theoretical and experimental studies in the past have indicated that the charge transport in lightly doped polyacetylene is due primarily to traveling charged solitonic waves along the polymer chain backbone accompanied by hopping from one chain to another. The conductivity in this model is still dictated by a bandgap. The nature of the ground and excited states of the doped system, however, is not fully understood. Previous ab initio calculations on polyenes doped by a single iodine atom have brought out the interesting feature that, while calculations at the Hartree- Fock level lead to the charge-transfer state as the ground state, a correlated calculation, on the other hand, shows it to be an excited state with the ground state showing little charge transfer. Since, however, only polyiodide anions I3-, I5-, etc. are found in solution rather than neutral radicals such as I, I3 etc., inferences based on the calculation employing a single iodine atom are not conclusive. We present here a systematic ab initio study in which the nature of the ground and excited states of polyenes, doped with iodine, are investigated.
© (1997) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
G. P. Das, A. Todd Yeates, and Douglas S. Dudis "Charge transport mechanism in transpolyacetylene", Proc. SPIE 3145, Optical Probes of Conjugated Polymers, (1 December 1997);

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