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Modification of the structural and electronic properties of graphene by the benzene molecule adsorption

机译：苯分子吸附改性石墨烯的结构和电子性质

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A survey of the literature data on the adsorption of benzene on graphene or carbon nanotubes indicates that the distance between the graphene sheet and benzene molecule is determined from weak van der Waals forces (～3.40). In our theoretical study, it was found that the benzene/graphene structure (in a specific configuration with carbon atoms located at the atop positions, stacked directly on the top of each other) forms strong covalent bonds, if the distance between the graphene and benzene is about 1.60. Such a short distance corresponds to about a half of the usual separation between the graphite layers. It was also shown that at such a short distance the carbon atoms of the benzene molecule move towards the graphene sheet, whereas the hydrogen atoms move in a different direction, thus breaking the benzene planar structure. In addition to the structural optimization, the calculated electronic and optical properties (significantly modified by the adsorbed benzene molecule) are presented as well.
机译：对有关苯在石墨烯或碳纳米管上的吸附的文献数据的调查表明，石墨烯片与苯分子之间的距离是由弱范德华力（〜3.40）决定的。在我们的理论研究中，发现如果石墨烯与苯之间的距离较大，则苯/石墨烯结构（在特定配置中，碳原子位于顶部位置，彼此直接堆叠）形成强共价键。大约是1.60。这样的短距离对应于石墨层之间通常间隔的一半。还显示出，在如此短的距离处，苯分子的碳原子向石墨烯片移动，而氢原子向不同的方向移动，从而破坏了苯的平面结构。除结构优化外，还介绍了计算的电子和光学性能（被吸附的苯分子显着改性）。

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