Electronic structure of poly-diacetylene: Calculations on a model system
Calculations of electronic structure have been performed for a molecule that models poly-diacetylene. The self-consistent field, X α method was used. It is concluded that poly-diacetylene has a nearly-free-electron-like valence band and is best described as a wide band gap semiconductor. The π → π *...
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| Published in | Chemical physics letters Vol. 38; no. 2; pp. 341 - 345 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.03.1976
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| Online Access | Get full text |
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| Summary: | Calculations of electronic structure have been performed for a molecule that models poly-diacetylene. The self-consistent field, X
α method was used. It is concluded that poly-diacetylene has a nearly-free-electron-like valence band and is best described as a wide band gap semiconductor. The π → π
* transition of the model molecule is in numerical agreement with the size of the band gap observed in most poly-diacetylene systems. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/0009-2614(76)85169-X |