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Electronic structure of highly doped conducting polymers
Author(s) -
Kertesz Miklos
Publication year - 1986
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.560290515
Subject(s) - intercalation (chemistry) , electronic band structure , acceptor , doping , dopant , polymer , chemical physics , materials science , perpendicular , superposition principle , delocalized electron , electronic structure , charge (physics) , atomic orbital , condensed matter physics , chemistry , molecular physics , computational chemistry , physics , inorganic chemistry , optoelectronics , organic chemistry , geometry , mathematics , quantum mechanics , composite material , electron
Three‐dimensional energy‐band calculations on highly doped donor and acceptor compounds of polyacetylenes have been carried out using experimentally suggested channel and intercalation models for the structure of these conducting polymers. The band structures can be very well approximated by the superposition of bands calculated for the polymer chains without the presence of dopants and the bands calculated for the guest chains or layers, strongly supporting the rigid‐band model ( RBM ) for these structures. The absence of strong mixing between the guest and host orbitals explains the small perpendicular to the chain band widths (and corresponding resonance integrals as well) supporting interchain hopping models for the charge transport in these systems. The results are compared with calculations on graphite intercalation compounds (C 8 K and C 7 Br).