Abstract
Using density functional theory (DFT) based approaches that utilize appropriate semi-empirical and non-local van der Waals corrections, we rigorously examine the interactions between fullerene (C-60) 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 C-60 molecule and SLG at mono-vacancy defect-sites demonstrate predominantly sp(3)-like hybridization, in contrast to weaker pi-pi interactions that characterize C-60-SLG systems containing divacancies and Stone-Wales defects. (C) 2013 Elsevier B.V. All rights reserved.