Molecular Design of High-Performance Fullerene Materials: A Theoretical Study on Hole-Transport Property of Fullerene Hydride C70H2

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概要

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• As a convenient method for modifying the hole-transport property of fullerene materials, hydrogenation of fullerene C70 is considered theoretically. Firstly, for the analysis of the carrier-transfer mechanism between C70H2 molecules, the geometrical difference between C70H2 and C70H2+, the natural population analysis (NPA) charge, and the electron spin resonance (ESR) parameters (spin density) of C70H2+ are calculated by density functional theory [B3LYP/6-311G(d,p)]. Secondly, the reorganization energies ($\lambda$) and electronic coupling elements ($H_{\text{AB}}$) of eight isomers of C70H2 with a small heat of formation are calculated and compared with that of C70. It is shown that four isomers of C70H2 have a smaller $\lambda$ than C70 (120 meV) and that the magnitude of $\lambda$ of C70H2 isomers is closely related to the geometrical difference between C70H2 and C70H2+. Four isomers of C70H2 have larger $H_{\text{AB}}$ than C70 (24 meV). Isomers with delocalized highest occupied molecular orbital (HOMO) tend to have small $\lambda$ and large $H_{\text{AB}}$. At 300 K, the best isomer has hole-transfer rate constant ($k_{\text{ht}}$) which is over six times as large as that of C70.

• 2011-01-25

著者

• Ohmori Shigekazu

  Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan

• Tokunaga Ken

  General Education Department, Faculty of Engineering, Kogakuin University, Hachioji, Tokyo 192-0015, Japan

• Kawabata Hiroshi

  Young Researchers Education Center, Hiroshima University, Higashihiroshima, Hiroshima 739-8512, Japan

• Ohmori Shigekazu

  Venture Business Laboratory, Kyoto University, Kyoto 615-8510, Japan

関連論文

• Molecular Design of High-Performance Fullerene Materials: A Theoretical Study on Hole-Transport Property of Fullerene Hydride C70H2
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• A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C60H2
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