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• W2078998768 abstract "As a convenient method for modifying the hole-transport property of fullerene materials, hydrogenation of fullerene C 70 is considered theoretically. Firstly, for the analysis of the carrier-transfer mechanism between C 70 H 2 molecules, the geometrical difference between C 70 H 2 and C 70 H 2 + , the natural population analysis (NPA) charge, and the electron spin resonance (ESR) parameters (spin density) of C 70 H 2 + are calculated by density functional theory [B3LYP/6-311G( d , p )]. Secondly, the reorganization energies (λ) and electronic coupling elements ( H AB ) of eight isomers of C 70 H 2 with a small heat of formation are calculated and compared with that of C 70 . It is shown that four isomers of C 70 H 2 have a smaller λ than C 70 (120 meV) and that the magnitude of λ of C 70 H 2 isomers is closely related to the geometrical difference between C 70 H 2 and C 70 H 2 + . Four isomers of C 70 H 2 have larger H AB than C 70 (24 meV). Isomers with delocalized highest occupied molecular orbital (HOMO) tend to have small λ and large H AB . At 300 K, the best isomer has hole-transfer rate constant ( k ht ) which is over six times as large as that of C 70 ." @default.
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• W2078998768 date "2011-01-01" @default.
• W2078998768 modified "2023-09-27" @default.
• W2078998768 title "Molecular Design of High-Performance Fullerene Materials: A Theoretical Study on Hole-Transport Property of Fullerene Hydride C₇₀H₂" @default.
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• W2078998768 doi "https://doi.org/10.1143/jjap.50.01ba03" @default.
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