Ensemble modeling of very small ZnO nanoparticles

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. U...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2011-01, Vol.13 (2), p.498-505
Main Authors: NIEDERDRAENK, Franziska, SEUFERT, Knud, STAHL, Andreas, BHALERAO-PANAJKAR, Rohini S, MARATHE, Sonali, KULKARNI, Sulabha K, NEDER, Reinhard B, KUMPF, Christian
Format: Article
Language:English
Subjects:
Anisotropy
Atomic structure
Chemistry
Colloidal state and disperse state
Electronics
Exact sciences and technology
General and physical chemistry
Mathematical models
Metal Nanoparticles - chemistry
Models, Molecular
Nanoparticles
Particle Size
Physical and chemical studies. Granulometry. Electrokinetic phenomena
Wurtzite
X-Ray Diffraction
X-rays
Zinc oxide
Zinc Oxide - chemistry
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c0cp00758g