Figure 3. The potential energy curve along η2- η1- η6 migration pathway of FeP complex atop AGNR-11. The positions of local (η2) and global (η6) are denoted in circles.
Two local and global minima were localized at η2 and η6 coordinations, respectively with forward potential and reversed barriers between η2and η6 equal to 0.15 kcal/mol (75 K) and 0.45 kcal/mol (226 K), respectively. Due to small barrier values it is reasonable to suppose chemical equilibrium between coordinations with 39 % and to 61% Arrhenius weights for η2 and η6coordinations, respectively.