The electronic structure of polydiacetylenes: cyclic versus linear models
β Scribed by K. Balasubramanian; D.R. Yarkony
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 464 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0009-2614
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Calculations arc rcportcd of the clcctronic band structure of model polydiacctylcnc extcndcd chains, with the lake side groups rcprcscntcd by II or C=C-H, using the cxtcndcd MuLkcl llncar combmation of atomic orbit& approximation. PCCdictcd band gap widths arc in good aprccmcnt with the results of a
The ground-state band structure of polydiacetylenes is theoretically studied with the extensional Su-Schriffer-Heeger model supplemented by electron-electron interactions. The results show the following. First, the interval of valence bands (conduction bands) increases because of the electron-electr
Reccivcd I5 Dcccmbcr 1976 Scil-consistent xxn~rmpirnxl band C1ructurc caicuiJtlon\ For lroidtcd extcndcd poiydixetyiene chains airh a v.lricty of rcahstlc modci Fide groups hdvc been pcrformcd. I or side groups with a CH2 group nelt to 111c CII.UI bockbone tbc prcd~ctcd bdnd gip A = 0.5 CV 15 sub\t.