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.