Impact of Local Curvature and Structural Defects on Graphene–C60 Fullerene Fusion Reaction Barriers

Abstract

Self-consistent charge density functional tight-binding and density functional theory calculations have been employed to study the energetics of the graphene–C60 fullerene fusion. We show that there is an optimal value of the bond-puckering angle of single-layer graphene-like systems, which facilitates fusion with other low-dimension carbon systems. Specifically, chemical attachment of a C60 fullerene to a single-layer graphene sheet is not feasible from the energetic point of view due to lack of puckering of the pristine graphene surface, but may occur for systems with some surface curvature. The presence of various defects in the graphene surface, including formation of four- and five-membered rings, Stone–Wales defects, or single and double vacancies may create some surface strain leading to formation of reactive sites in graphene, which are susceptive to binding with a fullerene. As an example, we show that a single vacancy in the graphene surface can lead to formation of a stable chemical bond with a...