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One of the key factors behind the rapid evolution of molecular spintronics isthe efficient realization of spin manipulation of organic molecules with amagnetic center. The spin state of such molecules may depend crucially on theinteraction with the substrate on which they are adsorbed. In this letter, wedemonstrate, using ab initio density functional calculations, that thestabilization of a high spin state of an iron porphyrin (FeP) molecule can beachieved via a dedicated chemisorption on magnetic substrates of differentspecies and orientations. It is shown that the strong covalent interaction withthe substrate increases Fe-N bond lengths in FeP and hence a switching to ahigh spin state (S=2) from a low spin state (S=1) is achieved. A ferromagneticexchange interaction is established through a direct exchange between Fe andsubstrate magnetic atoms as well as through an indirect exchange via the Natoms in FeP. The mechanism of exchange interaction is further analyzed byconsidering structural models constructed from ab initio calculations. Finally,we illustrate the possibility of detecting a change in the molecular spin stateby x-ray magnetic circular dichroism, Raman spectroscopy and spin-polarizedscanning tunneling microscopy.

Manipulation and detection of spin state of Iron-Porphyrin by dedicated chemisorption on magnetic substrates