Publicação: Extended states in disordered doped polyacetylene chains
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In this work we study the electronic structure of ordered and disordered distributions of soliton-type defects along large, finite chains of trans-polyacetylene (trans-PA), as a function of the concentration of defects. The Negative Factor Counting method was used in a tight-binding parameterization with the geometrical data from Austin Method 1 calculations. Our results show the presence of extended (conducting) states at the Fermi level that could explain the semiconductor-metal transition for highly doped trans-polyacetylene, in accordance with the experimentally observed infrared-active vibrational states. © 1992.
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Conductive plastics, Crystal defects, Crystal structure, Electronic properties, Physical chemistry, Solid state physics, Doped trans polyacetylene, Electronic structure, Extended states, Negative factor counting method, Soliton type defects, Vibrational states, Polyacetylenes
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Inglês
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Synthetic Metals, v. 51, n. 1-3, p. 169-173, 1992.
