多环aromatic hydrocarbons还原反应的第一性原理模拟
First-principles modeling of the polycyclic aromatic hydrocarbons reduction
摘要：
通过分子氢还原实际纳米石墨烯分子（C42 H18、C48 H18和C60 H24）的密度泛函理论建模证明了氢化过程中存在限制。这些限制导致了多环芳烃分子的三重对称性和吸附氢对的二重对称性之间的竞争。还讨论了在还原过程中纳米石墨烯之间的结合能的增加作为实验观察到的有限氢化的研究纳米石墨烯的可能原因。
英文摘要：
Density functional theory modelling of the reduction of realistic nanographene molecules (C42H18, C48H18 and C60H24) by molecular hydrogen evidences for the presence of limits in the hydrogenation process. These limits caused the contentions between three-fold symmetry of polycyclic aromatic hydrocarbon molecules and two-fold symmetry of adsorbed hydrogen pairs. Increase of the binding energy between nanographenes during reduction is also discussed as possible cause of the experimentally observed limited hydrogenation of studied nanographenes.
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