Abstract
The ground state and lowest-lying excited states of polydiacetylene chains are investigated using a tight-binding Hamiltonian which includes electron-phonon interactions but does not explicitly include electron-electron repulsion. The parameters of the model are obtained by comparison with experiment and the character and properties of the low-lying charge states are determined. This calculation shows that localised polaron states will dominate charge conduction in these systems. In contrast to the situation for polyacetylene, bipolaron states are stable in the polydiacetylenes. Moreover, they are so strongly bound that they may survive the inclusion of electron-electron repulsion.
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