Ensemble modeling of very small ZnO nanoparticles

Niederdraenk, F.; Seufert, K.; Bhalerao-Panajkar, R.S.; Neder, R.B.; Kulkarni, S.K.; Stahl, A.; Kumpf, C.; Marathe, S.

doi:10.1039/c0cp00758g

Journal Article

Ensemble modeling of very small ZnO nanoparticles

Niederdraenk, F. ; Seufert, K. ; Stahl, A. ; Bhalerao-Panajkar, R. S. ; Marathe, S. ; Kulkarni, S. K. ; Neder, R. B. ; Kumpf, C.FZJ*

2011
RSC Publ. Cambridge

Physical Chemistry Chemical Physics 13, 498 - 505 (2011) [10.1039/c0cp00758g]

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Please use a persistent id in citations: http://hdl.handle.net/2128/7319 doi:10.1039/C0CP00758G

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.

Keyword(s): Metal Nanoparticles: chemistry (MeSH) ; Models, Molecular (MeSH) ; Particle Size (MeSH) ; X-Ray Diffraction (MeSH) ; Zinc Oxide: chemistry (MeSH) ; Zinc Oxide ; J

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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).

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