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@ARTICLE{Postnikov:34887,
      author       = {Postnikov, A. V. and Chiuzbaian, S. G. and Neumann, M. and
                      Blügel, S.},
      title        = {{E}lectron spectroscopy and density-functional study of
                      'ferric wheel' molecules},
      journal      = {Journal of physics and chemistry of solids},
      volume       = {65},
      issn         = {0022-3697},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PreJuSER-34887},
      pages        = {813 - 817},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The Li-centered 'ferric wheel' molecules with six
                      oxo-bridged iron atoms form molecular crystals. We probed
                      their electronic structure by X-ray photoelectron and soft
                      X-ray emission spectroscopy, having calculated in parallel
                      the electronic structure of a single 'ferric wheel' molecule
                      from first-principles by tools of the density-functional
                      theory, using, specifically, the SIESTA method. The Fe local
                      moments were found to be 4mu(B), irrespective of their
                      mutual orientation. Neighbouring atoms, primarily oxygen,
                      exhibit a noticeable magnetic polarization, yielding
                      effective spin S = 5/2 per iron atom, that can get inverted
                      as a 'rigid' one in magnetic transitions. Corresponding
                      energy preferences can be mapped onto the Heisenberg model
                      with effective exchange parameter J of about -80 K. (C) 2003
                      Elsevier Ltd. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Chemistry, Multidisciplinary / Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000189219700025},
      doi          = {10.1016/j.jpcs.2003.11.025},
      url          = {https://juser.fz-juelich.de/record/34887},
}