Towards Spin Quantum Materials: Structure and Potential Energy Profiles of Weakly Interacting Arrays of Iron Porphyrin Complexes at Graphene Armchair Nanoribbon

Abstract The atomic structure, the rates of atomic spin polarization and potential energy profiles of heterostructure composed by iron porphyrin deposited on armchair graphene nanoribbon (FeP/AGNR) were investigated using density functional theory (DFT). The multiplicity of the Fe+2 ion in iron porphyrin for all possible types of coordination was determined as a triplet. Two possible η2 and η6 types of FeP coordination on AGNR were located with 0.43 and 0.15 kcal/mol forward and reversed potential barriers and 39% and 61% Arrhenius populations, respectively. It was found that FeP/AGNR can be used for perspective spin quantum applications due to localized spin-flip transition in IR A spectral region.