Ensemble modeling of very small ZnO nanoparticles

Journal article

Publication Details

Author(s): Niederdraenk F, Seufert K, Stahl A, Bhalerao-Panajkar RS, Marathe S, Kulkarni SK, Neder R, Kumpf C
Journal: Physical Chemistry Chemical Physics
Publication year: 2011
Volume: 13
Journal issue: 2
Pages range: 498-505
ISSN: 1463-9076
eISSN: 1463-9084


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.

FAU Authors / FAU Editors

Neder, Reinhard Prof. Dr.
Professur für Allgemeine Mineralogie/Kristallographie

External institutions with authors

Forschungszentrum Jülich GmbH (FZJ)
Indian Institute of Science Education & Research (IISER) - Pune
Julius-Maximilians-Universität Würzburg
Savitribai Phule Pune University

How to cite

Niederdraenk, F., Seufert, K., Stahl, A., Bhalerao-Panajkar, R.S., Marathe, S., Kulkarni, S.K.,... Kumpf, C. (2011). Ensemble modeling of very small ZnO nanoparticles. Physical Chemistry Chemical Physics, 13(2), 498-505. https://dx.doi.org/10.1039/c0cp00758g

Niederdraenk, Franziska, et al. "Ensemble modeling of very small ZnO nanoparticles." Physical Chemistry Chemical Physics 13.2 (2011): 498-505.


Last updated on 2018-10-08 at 15:53