[2+1] Cycloaddition of dichlorocarbene to finite-size graphene sheets: DFT study

The [2+1] cycloaddition of dichlorocarbene to finite-size graphene has been investigated by means of the B3LYP/SVP approach. Three different sites of functionalization were studied. The results show that cycloaddition on the edge or corner positions can not significantly distort the planar framework of graphene, but center functionalization changes its structure dramatically. Reaction energies were calculated, and they show that the peripheral areas of graphene are much more reactive than the center sites. The electronic properties of graphene are weakly modified by the [2+1] cycloaddition. Finally, we propose that the [2+1] cycloaddition of dichlorocarbene, owing to its simplicity, can be a promising way to fine-tune the bandgap of graphene.