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@ARTICLE{Seidel:862189,
      author       = {Seidel, Johannes and Kelly, Leah L. and Franke, Markus and
                      van Straaten, Gerben and Kumpf, Christian and Cinchetti,
                      Mirko and Aeschlimann, Martin and Stadtmüller, Benjamin},
      title        = {{A}dsorption-induced pyramidal distortion of the
                      trimetallic nitride core inside the endohedral fullerene
                      {S}c 3 {N} @ {C} 80 on the {A}g(111) surface},
      journal      = {Physical review / B},
      volume       = {98},
      number       = {8},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2019-02537},
      pages        = {085434},
      year         = {2018},
      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, the 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.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000442875900006},
      doi          = {10.1103/PhysRevB.98.085434},
      url          = {https://juser.fz-juelich.de/record/862189},
}