Migration pathway
To analyze the migration pathway η1, η2, and η6 coordinations of FeP to AGNR-11 were considered (Figure S3) and the relative energies are demonstrated in Table S3. At HSE/6-31G level of theory η6 position is the global minimum of FeP/AGNR with relative energies of η1and η2 equal to 0.37 and 0.28 kcal/mol. Due to small values of relative energies of both η1 and η2 positions, the presence of the thermal equilibrium of all coordinations can be assumed at normal conditions according Arrhenius distribution. To analyse the energy barriers of η’s transitions, the η2- η1- η6 migration pathway was calculated. The relative energies of critical points on potential energy curve are presented in Figure 3.