Extended Data Fig. 10: DFT calculation of Fe in FePor-3ZGNR with different spin configurations and electron occupation in Fe.
From: Zigzag graphene nanoribbons with periodic porphyrin edge extensions
(a) Spin configuration considered for the Fe(II) in the porphine core. (b) Using the FePor-3ZGNR structure optimized within PBE level of theory, we use single point calculations with DFT + U (U = 4.4 eV) to determine the spin configuration per Fe atom. The most stable spin configuration is S = 1 per Fe atom. This result is in agreement with previously reported DFT calculations64,65. (c) Scheme of electron occupation in Fe 3 d orbitals with DFT + U (U = 4.4 eV). The two Fe atoms in the FePor-3ZGNR unit cell are specified as Fe1 and Fe2 respectively. \({d}_{{z}^{2}}\) and \({d}_{{yz}}\) are singly occupied, giving the total spin of S = 1 in each FePor unit.
