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@ARTICLE{Niederdraenk:16364,
      author       = {Niederdraenk, F. and Seufert, K. and Stahl, A. and
                      Bhalerao-Panajkar, R.S. and Marathe, S. and Kulkarni, S.K.
                      and Neder, R.B. and Kumpf, C.},
      title        = {{E}nsemble modeling of very small {Z}n{O} nanoparticles},
      journal      = {Physical Chemistry Chemical Physics},
      volume       = {13},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PreJuSER-16364},
      pages        = {498 - 505},
      year         = {2011},
      note         = {We thank the Volkswagen Stiftung (project I/78 909) and the
                      Deutsche Forschungsgemeinschaft (DFG, SFB 410) for financial
                      support. Technical assistance by the HASYLAB staff is also
                      acknowledged. The project was supported by the IHP program
                      "Access to Research Infrastructures" of the European
                      Commission (HPRI-CT-1999-00040).},
      abstract     = {The detailed structural characterization of nanoparticles
                      is a very important issue since it enables a precise
                      understanding of their electronic, optical and magnetic
                      properties. Here we introduce a new method for modeling the
                      structure of very small particles by means of powder X-ray
                      diffraction. Using thioglycerol-capped ZnO nanoparticles
                      with a diameter of less than 3 nm as an example we
                      demonstrate that our ensemble modeling method is superior to
                      standard XRD methods like, e.g., Rietveld refinement.
                      Besides fundamental properties (size, anisotropic shape and
                      atomic structure) more sophisticated properties like
                      imperfections in the lattice, a size distribution as well as
                      strain and relaxation effects in the particles and-in
                      particular-at their surface (surface relaxation effects) can
                      be obtained. Ensemble properties, i.e., distributions of the
                      particle size and other properties, can also be investigated
                      which makes this method superior to imaging techniques like
                      (high resolution) transmission electron microscopy or atomic
                      force microscopy, in particular for very small
                      nanoparticles. For the particles under study an excellent
                      agreement of calculated and experimental X-ray diffraction
                      patterns could be obtained with an ensemble of anisotropic
                      polyhedral particles of three dominant sizes, wurtzite
                      structure and a significant relaxation of Zn atoms close to
                      the surface.},
      keywords     = {Metal Nanoparticles: chemistry / Models, Molecular /
                      Particle Size / X-Ray Diffraction / Zinc Oxide: chemistry /
                      Zinc Oxide (NLM Chemicals) / J (WoSType)},
      cin          = {PGI-3 / JARA-FIT},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Chemistry, Physical / Physics, Atomic, Molecular $\&$
                      Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:21060929},
      UT           = {WOS:000285390400018},
      doi          = {10.1039/c0cp00758g},
      url          = {https://juser.fz-juelich.de/record/16364},
}