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The Shape of TiO2-B Nanoparticles

Andreev, Yuri G., Panchmatia, Pooja M., Liu, Zheng, Parker, Stephen C., Islam, M. Saiful and Bruce, Peter G. (2014) The Shape of TiO2-B Nanoparticles. Journal of the American Chemical Society, 136 (17). pp. 6306-6312. ISSN 1520-5126

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Abstract

The shape of nanoparticles can be important in defining their properties. Establishing the exact shape of particles is a challenging task when the particles tend to agglomerate and their size is just a few nanometers. Here we report a structure refinement procedure for establishing the shape of nanoparticles using powder diffraction data. The method utilizes the fundamental formula of Debye coupled with a Monte Carlo-based optimization and has been successfully applied to TiO2-B nanoparticles. Atomistic modeling and molecular dynamics simulations of ensembles of all the ions in the nanoparticle reveal surface hydroxylation as the underlying reason for the established shape and structural features.

Item Type: Article
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Schools: School of Applied Sciences
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Depositing User: Sara Taylor
Date Deposited: 29 Apr 2014 09:03
Last Modified: 03 Jun 2014 12:51
URI: http://eprints.hud.ac.uk/id/eprint/20112

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