A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C60H2

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As a novel and convenient method for modifying the hole-transport property of fullerene C60 materials, its hydrogenation, which gives C60H2, was considered. Firstly, for the analysis of the carrier-transfer mechanism between C60H2 molecules, the geometrical difference between C60H2 and C60H$_{2}{}^{+}$, the natural population analysis (NPA) charge, and the electron spin resonance (ESR) parameters of C60H$_{2}{}^{+}$ were calculated by density functional theory [B3LYP/6-311G($d$)]. Secondly, the reorganization energies ($\lambda$) of eleven isomers of C60H2 with a small heat of formation $\Delta H_{\text{f}}^{\circ}$ were calculated and compared with that of C60. It was shown that the magnitude of $\lambda$ of C60H2 isomers is closely related to the geometrical difference between C60H2 and C60H$_{2}{}^{+}$. On the basis of Marcus theory, a smaller $\lambda$ results in larger hole mobility. It was found that six isomers of C60H2 have a smaller $\lambda$ than C60 (169 meV). The smallest $\lambda$ of C60H2 (102 meV), which is over 40% less than that of C60, belongs to isomer 2b. At 300 K, its hole-transfer rate constant ($k_{\text{ht}}$) is about 2.5 times as large as that of C60. It is remarkable that two synthesized isomers, 0a and 2a, also have 20% smaller $\lambda$ than C60, and the $k_{\text{ht}}$ of these isomers are about 1.5 times as large as that of C60. These results indicate that the hydrogenation of C60 is an effective method for modifying the hole-transport property, and some isomers of C60H2 have potential utility as hole-transport materials.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2008-02-25

A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C60H2

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