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We report on a theoretical study of magnetic transitions induced bytunnelling electrons in individual adsorbed M-Phthalocyanine (M-Pc) moleculeswhere M is a metal atom: Fe-Pc on a Cu(110)(2$\times$1)-O surface and Co-Pclayers on Pb(111) islands. The magnetic transitions correspond to the change oforientation of the spin angular momentum of the metal ion with respect to thesurroundings and possibly an applied magnetic field. The adsorbed Fe-Pc systemis studied with a Density Functional Theory (DFT) transport approach showingthat i) the magnetic structure of the Fe atom in the adsorbed Fe-Pc is quitedifferent from that of the free Fe atom or of other adsorbed Fe systems and ii)that injection of electrons (holes) into the Fe atom in the adsorbed Fe-Pcmolecule dominantly involves the Fe $3d_{z^2}$ orbital. These results fullyspecify the magnetic structure of the system and the process responsible formagnetic transitions. The dynamics of the magnetic transitions induced bytunnelling electrons is treated in a strong-coupling approach. The Fe-Pctreatment is extended to the Co-Pc case. The present calculations accuratelyreproduce the strength of the magnetic transitions as observed by magnetic IETS(Inelastic Electron Tunnelling Spectroscopy) experiments; in particular, thedominance of the inelastic current in the conduction of the adsorbed M-Pcmolecule is accounted for.

Magnetic transitions induced by tunnelling electrons in individual adsorbed M-Phthalocyanine molecules (M $\equiv$ Fe, Co)