% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Takacs:57922,
      author       = {Takacs, A. and Neumann, M. and Postnikov, A. and Kuepper,
                      K. and Scheurer, A. and Sperner, S. and Saalfrank, R. W. and
                      Prince, K. C.},
      title        = {{E}lectronic structure study by means of x-ray spectroscopy
                      and theoretical calculations of the "ferric star" single
                      molecule magnet},
      journal      = {The journal of chemical physics},
      volume       = {124},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-57922},
      pages        = {044503},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The electronic structure of the single molecule magnet
                      system {M[Fe(L(1))(2)](3)}4CHCl(3)
                      [M=Fe,Cr;L(1)=CH(3)N(CH(2)CH(2)O)(2) (2-)] has been studied
                      using x-ray photoelectron spectroscopy, x-ray-absorption
                      spectroscopy, soft-x-ray emission spectroscopy, as well as
                      theoretical density-functional-based methods. There is a
                      good agreement between theoretical calculations and
                      experimental data. The valence band mainly consists of three
                      bands between 2 and 30 eV. Both theory and experiments show
                      that the top of the valence band is dominated by the
                      hybridization between Fe 3d and O 2p bands. From the shape
                      of the Fe 2p spectra it is argued that Fe in the molecule is
                      most likely in the 2+ charge state. Its neighboring atoms
                      (O,N) exhibit a magnetic polarization yielding effective
                      spin S=52 per iron atom, giving a high-spin state molecule
                      with a total S=5 effective spin for the case of M=Fe.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:16460181},
      UT           = {WOS:000234979300040},
      doi          = {10.1063/1.2155340},
      url          = {https://juser.fz-juelich.de/record/57922},
}