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The magnetic tetrapyrrole molecules (such as porphyrins and phthalocyanines)with an active transition metal atom in their centre are currently intensivelystudied as prosperous potential elements of devices for high-densityinformation storage and processing. It has been recently proved that by meansof external factors one could induce two stable fully controllable molecularstates. Therefore, hybrid systems consisting of such magnetic molecules andsuitable carriers from the family of two-dimensional materials are oftenconsidered as promising highly scalable spintronic systems that could in thenear future lead to novel industrial applications. Here, we perform the spinpolarised density functional theory (DFT) studies of the hybrid system, whichis the iron phthalocyanine molecule (FePc) on the top of the titanium carbideTi$_2$C MXene layer. The most relevant issue in this part is the interactionbetween magnetic atoms: Ti from MXene substrate and iron from FePc. Fourvarious magnetic configurations of FePc/Ti$_2$C were considered. Thesignificant ferromagnetic interaction between the iron atom and the uppertitanium layer plays important role in the reorientation of the iron atom'smagnetic moment. We also analyse a model of the system in which the FePcmolecule is in a quintet state (the ground state of an isolated molecule is atriplet). To get a better understanding of the physics of the FePc/Ti$_2$Chybrid system, we studied the hybrid systems with a single iron atom andnon-magnetic H$_2$Pc on the Ti$_2$C layer, Fe/Ti$_2$C and H$_2$Pc/Ti$_2$C,respectively, which nicely explains the role of the Pc ligand in theFePc/Ti$_2$C hybrid system.

The magnetic properties of the iron phthalocyanine molecule grafted to the Ti$_2$C MXene layer