Characterization of graphene–fullerene interactions: Insights from density functional theory

Using density functional theory (DFT) based approaches that utilize appropriate semi-empirical and nonlocal van der Waals corrections, we rigorously examine the interactions between fullerene (C60) molecules and pristine single layer graphene (SLG) sheets as well as SLG containing isolated mono-vacancy, divacancy and Stone–Wales defect-sites respectively. Our results show that chemical bonding between the C60 molecule and SLG at mono-vacancy defect-sites demonstrate predominantly sp3-like hybridization, in contrast to weaker π–π interactions that characterize C60–SLG systems containing divacancies and Stone–Wales defects.