Fig. 5: Reaction barrier calculations for C-N and C-C bonds formation.
From: Preferential graphitic-nitrogen formation in pyridine-extended graphene nanoribbons
a Energy barrier for the C-N (blue) and C-C (green) bond formation as a function of atomic distances. In the inset, chemical sketch with dotted lines indicating the two controlled distances. The energy progressively increases as the distance is reduced until maxima are reached at 1.9 Å. After these points, the two curves decrease in energy thanks to the formation of bonds in the bianthracene backbone. b DFT-relaxed structures (perspective view) of different steps of the bond formations. In the right panel, the atoms involved are highlighted with red arrows.
