Band structure of the TCNQ--TTF system
Conference
·
· Int. J. Quant. Chem., Symp., no. 9, pp. 563-567
OSTI ID:4082540
On the basis of already performed SCF all-valence electron crystal orbital calculations one can conclude that the conduction band of poly(TCNQ$sup - $) and the valence band of poly(TTF$sup +$) will cross only when the interactions between the charged polyradical chains are taken into account in a proper way. The different main steps to obtain a realistic band structure of the rather complex TCNQ--TTF system (which could serve as a starting point for the interpretation of its unusual conduction properties) are briefly outlined. (auth)
- Research Organization:
- National Institutes of Health, Bethesda, MD
- NSA Number:
- NSA-33-021542
- OSTI ID:
- 4082540
- Conference Information:
- Journal Name: Int. J. Quant. Chem., Symp., no. 9, pp. 563-567
- Country of Publication:
- United States
- Language:
- English
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