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@ARTICLE{Stroppa:201763,
      author       = {Stroppa, Daniel and Montoro, Luciano A. and Campello,
                      Antonio and Gracia, Lourdes and Beltrán, Armando and
                      Andrés, Juan and Leite, Edson R. and Ramirez, Antonio J.},
      title        = {{P}rediction of dopant atom distribution on nanocrystals
                      using thermodynamic arguments},
      journal      = {Physical chemistry, chemical physics},
      volume       = {16},
      number       = {3},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2015-04057},
      pages        = {1089 - 1094},
      year         = {2014},
      abstract     = {A theoretical approach aiming at the prediction of
                      segregation of dopant atoms on nanocrystalline systems is
                      discussed here. It considers the free energy minimization
                      argument in order to provide the most likely dopant
                      distribution as a function of the total doping level. For
                      this, it requires as input (i) a fixed polyhedral geometry
                      with defined facets, and (ii) a set of functions that
                      describe the surface energy as a function of dopant content
                      for different crystallographic planes. Two Sb-doped SnO2
                      nanocrystalline systems with different morphology and dopant
                      content were selected as a case study, and the calculation
                      of the dopant distributions expected for them is presented
                      in detail. The obtained results were compared to previously
                      reported characterization of this system by a combination of
                      HRTEM and surface energy calculations, and both methods are
                      shown to be equivalent. Considering its application
                      pre-requisites, the present theoretical approach can provide
                      a first estimation of doping atom distribution for a wide
                      range of nanocrystalline systems. We expect that its use
                      will support the reduction of experimental effort for the
                      characterization of doped nanocrystals, and also provide a
                      solution to the characterization of systems where even
                      state-of-art analytical techniques are limited.},
      cin          = {PGI-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-5-20110106},
      pnm          = {42G - Peter Grünberg-Centre (PG-C) (POF2-42G41)},
      pid          = {G:(DE-HGF)POF2-42G41},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000328643900032},
      doi          = {10.1039/C3CP53427H},
      url          = {https://juser.fz-juelich.de/record/201763},
}