Optical-absorption spectrum of polyacetylene: Effect of lattice deformation, impurities, and end conditions

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Abstract
The optical-absorption spectrum and other properties of trans-polyacetylene chains are calculated for different lattice configurations: dimerized, soliton, and polaron, with and without impurities, for chains with an even or an odd number of lattice sites. The effect of different end conditions is investigated. The absence of free solitons in pure polyacetylene is explained. Bound solitons provide the most favorable configuration when the system is doped; however, we also show how doping can generate free solitons when the impurities are associated with the ends of chains. Comparison of the results with experimental spectra gives information about the microstructure of real films.