On the configuration of the graphene/carbon nanotube/graphene van der Waals heterostructure.

ABSTRACT

The graphene/carbon nanotube/graphene (GCG) van der Waals heterostructure is a promising candidate for application in electronics and optical devices, for which the configuration and mechanical properties are of great importance. We perform molecular dynamics simulations to investigate the configuration of the GCG structure, which is successfully interpreted by the mechanic model based on the competition between the bending energy and the adhesion energy. It is found that the cross-section of the nanotube is compressed into an ellipse by the graphene layers, and the eccentricity increases with the increase of the nanotube's diameter. We obtain a concise expression for the relationship between the eccentricity and the nanotube's diameter. These findings shall be valuable for further studies on the physical and mechanical properties of the GCG structure.