A Frist-principles Study of the Charge-transfer Parameters  in Dithiophene-tetrathiafulvalene(DT-TTF) crystal

Zhang Weiwei; Liang Wanzhen; Zhao Yi

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A Frist-principles Study of the Charge-transfer Parameters in Dithiophene-tetrathiafulvalene(DT-TTF) crystal

Zhang Weiwei 1,Liang Wanzhen 2,Zhao Yi 3 *

1.Department of Chemical Physics, University of Science and Technology of China,

2.Department of Chemical Physics, University of Science and Technology of China

3.State Key Laboratory for Physical Chemistry of Solid Surfaces, and Department of Chemistry, Xiamen University

*Correspondence author

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Funding: Research Fund for the Doctoral Program of Higher Education of China （No.Grant No. 200803840009)）

Opened online:19 May 2010

Accepted by: none

Citation: Zhang Weiwei,Liang Wanzhen,Zhao Yi.A Frist-principles Study of the Charge-transfer Parameters in Dithiophene-tetrathiafulvalene(DT-TTF) crystal[OL]. [19 May 2010] http://en.paper.edu.cn/en_releasepaper/content/4371919

The parameters controlling charge-transfer, reorganization energy and electronic coulping, in the Dithiophene-tetrathiafulvalene (DT-TTF) crystal have been inverstigated on the basis of a density functional theory (DFT). The results reveal that only several high-frequency intramolecular vibrational modes dominate the reorganization energy from the mode-specific analysis. The electronic couplings obtained from the reduced two-states model (TM) are differences obviously for different types of the dimers. Meanwhile, the electronic couplings of isolated DT-TTF dimers are affected by the surrounding molecules in crystal. Furthermore, the nulcear-coordinate dependence of electronic coupling prefers to perform an exponential or Gaussian property for most intermolecular modes rather than a linear one .

Keywords:charge-transfer;reorganization energy;electronic coupling

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