Functionalization of [60] fullerene with butadienes: A DFT study

► Reaction of C60 with 2,3-dimethylbutadiene (DMB) is theoretically investigated. ► The HOMO of DMB interacts with the LUMO of C60 via a Diels Alder reaction. ► Work function of C60 is decreased by increasing the number of DMB molecules. ► The reaction may facilitate the field electron emission from C60 surface.