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Transition metal phthalocyanines (TMPc's) are under intense scrutiny in thefield of spintronics, as they may be promising storage devices. The simplicityand cheapness of such molecules increase their commercial potential. There isan active study of how the magnetic moment of the metal centre of suchmolecules can be changed. Here, we particularly consider the ironphthalocyanine molecule (FePc) on a graphene layer as a substrate. We study howgraphene defects (the Stone-Wales defect, B-doping, N-doping, S-doping, andcombined B (N, S)-doped Stone-Wales defects) change the FePc electronicstructure. We present ab initio study of the systems, which is done usingseveral approaches: based on periodic plane wave density functional theory(DFT), a linear combination of atomic orbitals (LCAO) DFT with a clusterrepresentation of graphene, and multiconfigurational methods with the pyrenemolecule presented as a miniaturised graphene cluster. The treatment of theFePc/Graphene hybrid system using multiconfigurational methods was done for thefirst time. It was found that the hybrid systems with B- and N- dopings havequasi-degenerate ground states and it is necessary to go beyond theapproximation of one Slater determinant.

Energetics, electronic states, and magnetism of iron phthalocyanine on pristine and defected graphene layers