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Optical and magnetic signatures of localized excitations in polyaniline
Using a tight-binding Hamiltonian we study the lattice configurations and electronic structures of three forms of polyaniline: leucoemeraldine base (LEB), emeraldine base (EB) and pernigraniline base (PNB). Both bond length and ring rotation angle are considered in the structure relaxation. The dominant elementary excitations of isolated chains are found to be solitons is PNB and bipolarons in EB and in LEB. Optical absorptions of the ground states and of the solitonic and polaronic excitations are calculated and compared with experiments. The spin density profile of a single neutral soliton in PNB is discussed in connection with magnetic measurements