adminU. Khalilov abc, M. Yusupov cd, G.B. Eshonqulov e, E.C. Neyts b, G.R. Berdiyorov f
Using quantum–mechanical calculations we predict the possibility of healing vacancy defects in graphene from methane-based plasma particles CHx (x = 1–3). Enhanced pinning of these particles is obtained at the edges of vacancy defects. When the temperature rises, the carbon atom of the plasma particles substitutes for the missing carbon atom at the defects, restoring the graphene network to its perfect hexagonal structure. Plasma particles are also found to be effective catalysts for the healing of Stone-Wales defects. The details of the healing mechanism are studied for the considered plasma radicals using nudged elastic band calculations. The obtained results provide a better understanding of plasma-assisted healing mechanisms of defective graphene.