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首页> 外文期刊>Applied Surface Science >Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study
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Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

机译：石墨烯纳米薄片表面的氢原子加成：密度泛函理论研究

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Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4-37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2-7.0 kcal/mol at the CAM-B3LY13/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8-28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results. (C) 2016 Published by Elsevier B.V.
机译：多环芳烃（PAH）在3维（3D）星际空间中提供2维（2D）反应表面，并已被用作石墨烯表面的模型。在本研究中，通过密度泛函理论（DFT）研究了PAHs与原子氢的反应，以系统地阐明原子氢与石墨烯纳米薄片的结合性质。选择n = 4-37的PAH，其中n表示苯环的数量。在CAM-B3LY13 / 6-311G（d，p）含量下，加到石墨烯表面的氢的活化能经计算为5.2-7.0 kcal / mol，对于所有PAH几乎恒定。氢原子的结合能略微取决于尺寸（n）：14.8-28.5kcal / mol。吸收光谱表明，在向石墨烯表面添加氢后，在低能区产生了一条长尾巴。根据理论结果讨论了氢化石墨烯的电子态。 （C）2016由Elsevier B.V.发布

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