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

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 Å). 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 Å. 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.