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.