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@ARTICLE{Smekhova:877820,
      author       = {Smekhova, Alevtina and Schmitz, Detlef and Izarova, Natalya
                      V. and Stuckart, Maria and Shams, S. Fatemeh and
                      Siemensmeyer, Konrad and de Groot, Frank M. F. and
                      Kögerler, Paul and Schmitz-Antoniak, Carolin},
      title        = {{I}ntramolecular crossover from unconventional diamagnetism
                      to paramagnetism of palladium ions probed by soft {X}-ray
                      magnetic circular dichroism},
      journal      = {Communications chemistry},
      volume       = {3},
      number       = {1},
      issn         = {2399-3669},
      address      = {[London]},
      publisher    = {Macmillan Publishers Limited, part of Springer Nature},
      reportid     = {FZJ-2020-02459},
      pages        = {96},
      year         = {2020},
      abstract     = {The case of palladium(II) ions in molecular
                      polyoxopalladates highlights the importance of accounting
                      not only for nearest neighbour atoms or ions in order to
                      understand, model or predict magnetic characteristics. Here,
                      using site-specific soft X-ray magnetic circular dichroism
                      (XMCD), the effects of different bond lengths,
                      delocalization of 4d electrons, and 4d spin-orbit coupling
                      on the electronic and magnetic properties are investigated
                      and three different states identified: Conventional
                      diamagnetism in a square-planar O4 coordination environment,
                      paramagnetism caused by four additional out-of-plane oxygen
                      anions, and an unusual diamagnetic state in the
                      diamagnetic/paramagnetic crossover region modified by
                      significant mixing of states and facilitated by the
                      substantial 4d spin-orbit coupling. The two diamagnetic
                      states can be distinguished by characteristic XMCD fine
                      structures, thereby overcoming the common limitation of XMCD
                      to ferro-/ferrimagnetic and paramagnetic materials in
                      external magnetic fields. The qualitative interpretation of
                      the results is corroborated by simulations based on charge
                      transfer multiplet calculations and density functional
                      theory results.},
      cin          = {PGI-6},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {522 - Controlling Spin-Based Phenomena (POF3-522)},
      pid          = {G:(DE-HGF)POF3-522},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000555461800001},
      doi          = {10.1038/s42004-020-0327-9},
      url          = {https://juser.fz-juelich.de/record/877820},
}