Reconciling charged polarons with the anomalously small Curie-law susceptibility in lightly doped trans-polyacetylene |
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Authors: | M Seel |
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Institution: | Lehrstuhl für Theoretische Chemie, Friedrich-Alexander-Universität Erlangen- Nürnberg, Egerlandstr. 3, D-8520 Erlangen, West Germany |
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Abstract: | Results of restricted and unrestricted Hartee-Fock calculations on finite (C2H2)x clusters and of Koster-Slater calculations on the infinite trans-polyacetylene chain suggest the possibility of eliminating the objection that the formation of a charged polaron due to doping is not consistent with susceptibility measurements. Proper self-consistent inclusion of electron-electron interaction leads to localized electronic states in the gap which are spin paired. |
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