Abstract
By combining the one-dimensional “crystal orbitals” of a simple polymer under the action of a perturbation which extends the repeating segment from one site to n sites a perturbation method allows the band structure of the new chain to be calculated. As well as estimating the band gaps to a fairly good agreement with the results of the “direct” method the present technique shows how specific gaps created by the symmetry-lowering will respond to the characteristics of the perturbations imposed.
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References
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Morton-Blake, D.A. Changes in the band structure of a simple polymer on lowering the translational symmetry. Theoret. Chim. Acta 61, 193–202 (1982). https://doi.org/10.1007/BF00549144
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DOI: https://doi.org/10.1007/BF00549144