Home > Publications database > Ensemble modeling of very small ZnO nanoparticles > print

001     16364
005     20180208231212.0
024 7 _ |2 pmid
|a pmid:21060929
024 7 _ |2 DOI
|a 10.1039/C0CP00758G
024 7 _ |2 WOS
|a WOS:000285390400018
024 7 _ |2 ISSN
|a 1463-9076
024 7 _ |2 Handle
|a 2128/7319
037 _ _ |a PreJuSER-16364
041 _ _ |a eng
082 _ _ |a 540
084 _ _ |2 WoS
|a Chemistry, Physical
084 _ _ |2 WoS
|a Physics, Atomic, Molecular & Chemical
100 1 _ |0 P:(DE-HGF)0
|a Niederdraenk, F.
|b 0
245 _ _ |a Ensemble modeling of very small ZnO nanoparticles
260 _ _ |a Cambridge
|b RSC Publ.
|c 2011
300 _ _ |a 498 - 505
336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
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336 7 _ |a article
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440 _ 0 |0 4916
|a Physical Chemistry Chemical Physics
|v 13
|x 1463-9076
|y 2
500 _ _ |3 POF3_Assignment on 2016-02-29
500 _ _ |a 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).
520 _ _ |a 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.
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588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 2 |2 MeSH
|a Metal Nanoparticles: chemistry
650 _ 2 |2 MeSH
|a Models, Molecular
650 _ 2 |2 MeSH
|a Particle Size
650 _ 2 |2 MeSH
|a X-Ray Diffraction
650 _ 2 |2 MeSH
|a Zinc Oxide: chemistry
650 _ 7 |0 1314-13-2
|2 NLM Chemicals
|a Zinc Oxide
650 _ 7 |2 WoSType
|a J
700 1 _ |0 P:(DE-HGF)0
|a Seufert, K.
|b 1
700 1 _ |0 P:(DE-HGF)0
|a Stahl, A.
|b 2
700 1 _ |0 P:(DE-HGF)0
|a Bhalerao-Panajkar, R.S.
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700 1 _ |0 P:(DE-HGF)0
|a Marathe, S.
|b 4
700 1 _ |0 P:(DE-HGF)0
|a Kulkarni, S.K.
|b 5
700 1 _ |0 P:(DE-HGF)0
|a Neder, R.B.
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700 1 _ |0 P:(DE-Juel1)VDB77884
|a Kumpf, C.
|b 7
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773 _ _ |0 PERI:(DE-600)1476244-4
|a 10.1039/c0cp00758g
|g Vol. 13, p. 498 - 505
|p 498 - 505
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|t Physical Chemistry Chemical Physics
|v 13
|x 1463-9076
|y 2011
856 7 _ |u http://dx.doi.org/10.1039/C0CP00758G
856 4 _ |u https://juser.fz-juelich.de/record/16364/files/FZJ-16364.pdf
|y Published under German "Allianz" Licensing conditions on 2010-06-01. Available in OpenAccess from 2011-06-01
|z Published final document.
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