Conclusions
Using PBC LC GGA/HSE DFT electronic structure calculations, the atomic
structure of P/AGNR-11 and Fe-P/AGNR-11 heterostructures and spin states
of Fe-P/AGNR-11was considered. It was found that both porphyrin and
Fe-porphyrin are bound with AGNR substrate by weak disperse
interactions. The rotational degree of freedom of porphyrin on AGNR
substrate and the FeP migration atop ANGR was found thermal active, i.e.
they can be initiated by temperature fluctuations. Keeping this fact in
mind it reasonable to suppose thermal equilibrium between different
coordination. In the same time, the rotation of FeP on AGNR and
spin-flip transitions were considered as optical active, i.e. they can
be initiated by external excitations. It was found that the Fe-Porphyrin
complex in triplet state is coordinated to AGNR in η6position with C1 rotational angle. The potential barriers between
η2, and η6 coordinations are lower or
comparable with temperature factor with 39% and 61% Arrhenius
populations.