Fig. 6
Adsorption ability of PMMA radical and paraffin molecule on graphene. a Adsorption of a paraffin molecule and PMMA radical on hexagonal graphene flakes with hydrogen-functionalized edges and a vacancy defect. Only the PMMA radical formed a covalent bond with the defective graphene flake, as verified by b the shared HOMO and LUMO of the bonded structure. Color code in the side view of a: carbon atoms in dark green, hydrogen atoms in gray, oxygen atoms in red. Color code in the top view of a: paraffin in red, PMMA radical in dark blue. Color code in b, the light green corresponds to regions of space where the phase of the wave function is positive, and the blue color corresponds to regions of space where the phase of the wave function is negative
