Figure 8. Calculated theoretical results.

(a) The percentage (the number of C atoms with a charge density larger than 0.15 divided by the total number of C atoms in the graphene) as the function of N content in graphene; (b) structural model for the N-doped graphene with the N content of 25% (corresponding to the NCU₅₈ sample); (c) the spin density distribution on the electron density isovalue plane corresponding to the model in (b), and the most positive value is purple while the most negative value is blue.