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Theoretical study on dependency of conductivity on structure of the proton‐ and electron‐coupled system
Author(s) -
Shigeta Y.,
Nagao H.,
Toyoda J.,
Morita Y.,
Nakasuji K.,
Yoshioka Y.,
Yamaguchi K.
Publication year - 2000
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 - 10.1002/1097-461x(2000)80:4/5<882::aid-qua38>3.0.co;2-w
Subject(s) - chemistry , insulator (electricity) , condensed matter physics , electron , electron transfer , proton , superconductivity , model system , molecular physics , materials science , computational chemistry , physics , quantum mechanics , optoelectronics
We investigate singly ordered phases of the charge density wave (CDW), spin density wave (SDW), and singlet superconductivity (SSC) for a pseudo one‐dimensional proton and electron transfer (PET) system of the quinhydrone crystal by means of the two‐band model. We perform band structure calculations of model systems, which are (i) the quinone and the p ‐hydroquinone model and (ii) the two semiquinones model. It is found that model (i) exhibits a nonmagnetic insulator and model (ii) manifests the SDW insulator at low temperature. Next, the conductive properties of model polymers including the deoxyribonucleic (DNA) base pairs (iii) A–T and (iv) G–C are investigated. We find that these model polymers also exhibit the SDW insulator, and the double‐proton transfer reaction in the base pairs decreases the transition temperature, which is, however, much higher than room temperature. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 882–891, 2000