▎ 摘　　要

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 12 and 16 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 IRA spectral region.