Electronic properties of polyacene

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Abstract
We initially use a recently developed method based on the combination of transfer-function technique and renormalization ideas to investigate the electronic structure of polyacene within a first-neighbor tight-binding Hamiltonian. It is found that at this level of approximation the electronic structure of the material closely resembles that of two interacting polyacetylene chains. In particular, it is shown that the wave function associated with a conformational defect in one of the lateral chains of polyacene is identical to that of a similar soliton in polyacetylene. An extended-Hückel-theory crystalline-orbital study of polyacene is then performed to establish the relative stability of its different isomers, and the resulting band structure is used to construct the joint density of states for the valence and conduction bands. The results suggest that the optical properties of polyacene should be remarkably different from those of polyacetylene.