Ab Initio Investigation of Hydrogenation of C_60

Yasuharu Okamoto

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Ab Initio Investigation of Hydrogenation of C_60

机译：C_60加氢的从头算研究

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DAb initio molecular orbital theory was used to examine the hydrogenation of a C_60 molecule. The 1,2 addition of the 6,6 bond is an energetically favorable adsorption osite in one-hydrogen-molecule adsorption. We found that the averaged C-H bond energy is maximized in the C_60H_36 molecule. Calculation of the Gibbs free energy of the C_60 +30 H_2 -> C_60H_60 reaction showed that this reaction becomes endothermic above 220 K. Moreover, the C-H bond energy associated with the increasing number of six-membered rings found to decrease by calculating the averaged C-H bond energies of five fully hydrogenated fullerenes: C_20H_20, C_36H_36, C_60H_60, C_70H_70, and C_90H_90.

机译：DAb初始分子轨道理论被用来检验C_60分子的氢化。在一个氢分子吸附中，1,2,6键的加成是能量上有利的吸附位。我们发现，在C_60H_36分子中，平均C-H键能最大。 C_60 +30 H_2-> C_60H_60反应的吉布斯自由能的计算表明，该反应在220 K以上时发生吸热。此外，通过计算平均CH值，与增加的六元环数量相关的CH键能降低五个完全氢化的富勒烯的键能：C_20H_20，C_36H_36，C_60H_60，C_70H_70和C_90H_90。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第32期|共4页
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Yasuharu Okamoto;
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中图分类物理化学（理论化学）、化学物理学;
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1. Ab Initio Investigation of Hydrogenation of C_60 [J] . Yasuharu Okamoto The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第32期

机译：C_60加氢的从头算研究
2. Ab initio investigation of hydrogenation of endohedral X@(BN)_(16) complexes (X=Li~+, Na~+, K~+, Mg~(2+), Ne, O~(2-), S~(2-), F~-, Cl~-) [J] . Cui X.-Y., Jia J.-F., Yang B.-S., Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2010,第1a3期

机译：内表面X @（BN）_（16）配合物（X = Li〜+，Na〜+，K〜+，Mg〜（2+），Ne，O〜（2-），S〜（2-），F〜-，Cl〜-）
3. Ab initio investigation of hydrogenation of (BN)_(16): A comparison with that of (BN)_(12) [J] . Xiao-Ying Cui, Bin-Sheng Yang, Hai-Shun Wu Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2010,第1a3期

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Ab Initio Investigation of Hydrogenation of C_60

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