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

Abstract: Our ability to understand and tailor metal-organic interfaces is mandatory to functionalize organic complexes for next generation electronic and spintronic devices. For magnetic data storage applications, metal-carrying organic molecules, so called single molecular magnets (SMM) are of particular interest as they yield the possibility to store information on the molecular scale. In this work, we focus on the adsorption properties of the prototypical SMM Sc3N@C80 grown in a monolayer film on the Ag(111) substrate. We provide clear evidence of a pyramidal distortion of the otherwise planar Sc3N core inside the carbon cage upon the adsorption on the Ag(111) surface. This adsorption induced structural change of the Sc3N@C80 molecule can be correlated to a charge transfer from the substrate into the lowest unoccupied molecular orbital of Sc3N@C80, which significantly alters the charge density of the fullerene core. Our comprehensive characterization of the Sc3N@C80-Ag(111) interface hence reveals an indirect coupling mechanism between the Sc3N core of the fullerene molecule and the noble metal surface mediated via an interfacial charge transfer. Our work shows that such an indirect coupling between the encapsulated metal centers of SMM and metal surfaces can strongly affect the geometric structure of the metallic centers and thereby potentially also alters the magnetic properties of SMMs on surfaces.