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Use of Phonon Confinement Model in Simulation of Raman Spectra of Nanostructured Materials

Mirjana Grujić-Brojčin ,  Maja J. Šćepanović ,  Zorana D. Dohcevic-Mitrovic ,  Zoran V. Popovic 

Institute of Physics (IF), Pregrevica 118, Belgrade 11080, Serbia

Abstract

The simulation of Raman spectra is an important technique in systematic characterization of nanostructured materials. The effects of frequency shift and asymmetric broadening play an important role in modeling the spectra. Several approaches for calculating Raman spectra by using phonon confinement model are discussed in this work. The phonon confinement model is considered both from the viewpoint of different confinement function and the confinement strength, as well as the dimensionality of the confinement model. The influence of particle size distribution on the shape of the spectra is discussed and some possible distributions such as Gaussian, asymmetric Gaussian and log-normal distribution are compared. The phonon dispersion relations and the choice of the approximation of its shape are also studied. The results of the phonon confinement model are compared to experimental spectra of CeO2 and anatase TiO2 nanopowders, with particle size about 7 and 13 nm, respectively. This work points out the possibility of qualitative modeling of Raman spectra of nanostructured materials as a function of confinement effect, particle size distribution and the dispersion relation.

 

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Presentation: Poster at E-MRS Fall Meeting 2008, Symposium A, by Mirjana Grujić-Brojčin
See On-line Journal of E-MRS Fall Meeting 2008

Submitted: 2008-05-09 19:14
Revised:   2009-06-07 00:48