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000016364 0247_ $$2DOI$$a10.1039/C0CP00758G
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000016364 084__ $$2WoS$$aChemistry, Physical
000016364 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000016364 1001_ $$0P:(DE-HGF)0$$aNiederdraenk, F.$$b0
000016364 245__ $$aEnsemble modeling of very small ZnO nanoparticles
000016364 260__ $$aCambridge$$bRSC Publ.$$c2011
000016364 300__ $$a498 - 505
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000016364 440_0 $$04916$$aPhysical Chemistry Chemical Physics$$v13$$x1463-9076$$y2
000016364 500__ $$3POF3_Assignment on 2016-02-29
000016364 500__ $$aWe thank the Volkswagen Stiftung (project I/78 909) and the Deutsche Forschungsgemeinschaft (DFG, SFB 410) for financial support. Technical assistance by the HASYLAB staff is also acknowledged. The project was supported by the IHP program "Access to Research Infrastructures" of the European Commission (HPRI-CT-1999-00040).
000016364 520__ $$aThe 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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000016364 650_2 $$2MeSH$$aMetal Nanoparticles: chemistry
000016364 650_2 $$2MeSH$$aModels, Molecular
000016364 650_2 $$2MeSH$$aParticle Size
000016364 650_2 $$2MeSH$$aX-Ray Diffraction
000016364 650_2 $$2MeSH$$aZinc Oxide: chemistry
000016364 650_7 $$01314-13-2$$2NLM Chemicals$$aZinc Oxide
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000016364 7001_ $$0P:(DE-HGF)0$$aSeufert, K.$$b1
000016364 7001_ $$0P:(DE-HGF)0$$aStahl, A.$$b2
000016364 7001_ $$0P:(DE-HGF)0$$aBhalerao-Panajkar, R.S.$$b3
000016364 7001_ $$0P:(DE-HGF)0$$aMarathe, S.$$b4
000016364 7001_ $$0P:(DE-HGF)0$$aKulkarni, S.K.$$b5
000016364 7001_ $$0P:(DE-HGF)0$$aNeder, R.B.$$b6
000016364 7001_ $$0P:(DE-Juel1)VDB77884$$aKumpf, C.$$b7$$uFZJ
000016364 773__ $$0PERI:(DE-600)1476244-4$$a10.1039/c0cp00758g$$gVol. 13, p. 498 - 505$$p498 - 505$$q13<498 - 505$$tPhysical Chemistry Chemical Physics$$v13$$x1463-9076$$y2011
000016364 8567_ $$uhttp://dx.doi.org/10.1039/C0CP00758G
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