Premium
A note on the band structure of the TCNQ‐TTF system
Author(s) -
Ladik János
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090867
Subject(s) - conduction band , valence (chemistry) , electronic band structure , semimetal , condensed matter physics , chemical physics , valence band , chemistry , crystal structure , quasi fermi level , electron , conduction electron , materials science , band gap , computational chemistry , physics , crystallography , quantum mechanics , organic chemistry
On the basis of already performed SCF all‐valence electron crystal orbital calculations one can conclude that the conduction band of poly(TCNQ ‐ ) and the valence band of poly(TTF + ) 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.