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Our ability to understand and tailor metal-organic interfaces is mandatory tofunctionalize organic complexes for next generation electronic and spintronicdevices. For magnetic data storage applications, metal-carrying organicmolecules, so called single molecular magnets (SMM) are of particular interestas they yield the possibility to store information on the molecular scale. Inthis work, we focus on the adsorption properties of the prototypical SMMSc3N@C80 grown in a monolayer film on the Ag(111) substrate. We provide clearevidence of a pyramidal distortion of the otherwise planar Sc3N core inside thecarbon cage upon the adsorption on the Ag(111) surface. This adsorption inducedstructural change of the Sc3N@C80 molecule can be correlated to a chargetransfer from the substrate into the lowest unoccupied molecular orbital ofSc3N@C80, which significantly alters the charge density of the fullerene core.Our comprehensive characterization of the Sc3N@C80-Ag(111) interface hencereveals an indirect coupling mechanism between the Sc3N core of the fullerenemolecule and the noble metal surface mediated via an interfacial chargetransfer. Our work shows that such an indirect coupling between theencapsulated metal centers of SMM and metal surfaces can strongly affect thegeometric structure of the metallic centers and thereby potentially also altersthe magnetic properties of SMMs on surfaces.

Adsorption induced pyramidal distortion of the tri-metallic nitride core inside the endohedral fullerene Sc$_3$N@C$_{80}$ on the Ag(111) surface