Figure 2. Atomic structure and Fed 6 electron configuration of free-standing Fe-Porphyrin complex in triplet state24,25. Fe d 6 electronic configuration with two unpaired electrons on dyzand dxz is shown with arrows.
At PBC LC GGA/HSE DFT level of theory C1, C2 and C3 configurations of FeP/AGNR complex were localized (Table 3) with global minimum at C1 with the differences between coordinations caused by rotational angle of FeP relatively to AGNR (Figure S2). At the same time, singlet/triplet states were considered to estimate the most probable spin state in the case of FeP/AGNR heterostructure Table S1 and it was found that the triplet state is energetically preferable for FeP/AGNR as well.
Table 3. Relative energies of Fe(triplet)P/AGNR complex in different configurations.