MEDRANO, J and MARK, JE and JENSEN, F and MOLNAR, F (1995) PHYSICAL BASIS FOR THE SMALL BANDGAP OBSERVED IN SOME NOVEL ORGANIC POLYRADICALS. COMPUTATIONAL POLYMER SCIENCE, 5 (1-2). pp. 71-75. ISSN 1052-0643,
Full text not available from this repository.Abstract
The recent discovery of highly conducting polyradicals prompted us to use a quantum-mechanical crystal-orbital method of calculation, to study them. Our purpose was to find the physical basis for the measured low bandgap. We found in the examples studied that there is an almost complete degeneracy between three electronic states: a singlet, and the two components of the triplet. Thus, the availability of empty energy levels next to the occupied ones can account for the high conductivity observed. This method of calculation is novel, and this conductivity mechanism is proposed here for the first time.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXTENSION; MODEL; QUANTUM CHEMISTRY; SEMIEMPIRICAL METHODS; CRYSTAL ORBITALS; UHF; ROHF; CI; ORGANIC CONDUCTIVITY; BAND GAPS; CLUSTER APPROXIMATION; MOPAC |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:38 |
| URI: | https://pred.uni-regensburg.de/id/eprint/52710 |
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