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@ARTICLE{Kullgren:835108,
      author       = {Kullgren, Jolla and Wolf, Matthew J. and Mitev, Pavlin D.
                      and Hermansson, Kersti and Briels, Willem},
      title        = {{DFT}-based {M}onte {C}arlo {S}imulations of {I}mpurity
                      {C}lustering at {C}e{O} 2 (111)},
      journal      = {The journal of physical chemistry / C},
      volume       = {121},
      number       = {28},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2017-04976},
      pages        = {15127 - 15134},
      year         = {2017},
      abstract     = {The interplay between energetics and entropy in determining
                      defect distributions at ceria(111) is studied using a
                      combination of DFT+U and lattice Monte Carlo simulations.
                      Our main example is fluorine impurities, although we also
                      present preliminary results for surface hydroxyl groups. A
                      simple classical force-field model was constructed from a
                      training set of DFT+U data for all symmetrically
                      inequivalent (F−)n(Ce3+)n nearest-neighbor clusters with n
                      = 2 or 3. Our fitted model reproduces the DFT energies well.
                      We find that for an impurity concentration of $15\%$ at 600
                      K, straight and hooked linear fluorine clusters are
                      surprisingly abundant, with similarities to experimental STM
                      images from the literature. We also find that with
                      increasing temperature the fluorine cluster sizes show a
                      transition from being governed by an attractive potential to
                      being governed by a repulsive potential as a consequence of
                      the increasing importance of the entropy of the Ce3+ ions.
                      The distributions of surface hydroxyl groups are noticeably
                      different.},
      cin          = {ICS-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-3-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000406355700016},
      doi          = {10.1021/acs.jpcc.7b00299},
      url          = {https://juser.fz-juelich.de/record/835108},
}