Density Functional Theory Method for Study of the Mechanism of C–H Bond Formation on Finite-Sized Graphene Surface
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概要
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The structures and electronic states of hydrogenated graphenes with a finite size have been investigated by a density functional theory (DFT) method. Five graphenes of various sizes ($n=2$, 4, 7, 14, and 19, where $n$ indicates the number of benzene rings in graphene) were examined as models of a hydrogenated graphene system. The harmonic vibrational frequency corresponding to a C–H stretching mode showed a linear relationship between the frequency and the C–H bond length. The C–H bond formed by the addition of hydrogen atoms was completely polarized as Cδ -–Hδ + in an equilibrium structure. It was found that the activation barrier is formed by hybridization from sp2 to sp3 in the transition region. The mechanism of C–H bond formation on a graphene surface was discussed on the basis of theoretical results.
- 2010-06-25
著者
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Tachikawa Hiroto
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Iyama Tetsuji
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Tetsuji Iyama
Division of Materials Chemistry, Graduated School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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