Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9776510 | Synthetic Metals | 2005 | 6 Pages |
Abstract
We report the results of a series of ab initio and DFT quantum mechanical calculations on the structure and on the electronic spectral of 2,3-ethylenedioxythiophene-, thiophene- and 2,3-ethylenedithiafurane-containing oligomers. Calculations were performed on oligomers formed by n repeating units, where n ranges from 1 to 8. The bond-length alternation patterns in the Ï-system, the importance of long-range interactions in the stabilization of oligomer chains, the energies of the HOMO and LUMO orbitals and the values of the lowest transition energy have been examined allowing a systematic comparison among the three families of conducting polymers.
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Physical Sciences and Engineering
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Authors
Carlos Alemán, Elaine Armelin, José Ignacio Iribarren, Francisco Liesa, Manuel Laso, Jordi Casanovas,