TY  - JOUR
AU  - Niederdraenk, F.
AU  - Seufert, K.
AU  - Stahl, A.
AU  - Bhalerao-Panajkar, R.S.
AU  - Marathe, S.
AU  - Kulkarni, S.K.
AU  - Neder, R.B.
AU  - Kumpf, C.
TI  - Ensemble modeling of very small ZnO nanoparticles
JO  - Physical Chemistry Chemical Physics
VL  - 13
SN  - 1463-9076
CY  - Cambridge
PB  - RSC Publ.
M1  - PreJuSER-16364
SP  - 498 - 505
PY  - 2011
N1  - 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).
AB  - 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.
KW  - Metal Nanoparticles: chemistry
KW  - Models, Molecular
KW  - Particle Size
KW  - X-Ray Diffraction
KW  - Zinc Oxide: chemistry
KW  - Zinc Oxide (NLM Chemicals)
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:21060929
UR  - <Go to ISI:>//WOS:000285390400018
DO  - DOI:10.1039/c0cp00758g
UR  - https://juser.fz-juelich.de/record/16364
ER  -