Structural Deformation of Graphene–Nanotube Contacts: First-Principles Simulations

Abstract

By using first-principles simulations, we studied the geometry deformation of few-layer graphene and single-walled carbon nanotube (SWNT) contact. With SWNT on the graphene, the graphene interlayer spacing reduces. Moreover, there is a dip appears in the topmost graphene layer due to the interaction with SWNT. The depth of this dip increases with SWNT diameter. And geometry deformation is also observed in thin SWNT. We demonstrate that even for very thin SWNT, the geometry deformation and flexibility of both graphene layer and SWNT cannot be ignored, which will lead to atomic scale locking of the nanotube on graphene. Thus the contact between SWNT and graphene is more stable than expected.