The Shape of TiO2-B Nanoparticles

Yuri G. Andreev, Pooja M. Panchmatia, Zheng Liu, Stephen Parker, Muhammed Islam, Peter. G Bruce

Research output: Contribution to journalArticlepeer-review

33 Citations (SciVal)


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.
Original languageEnglish
Pages (from-to)6306−6312
Number of pages7
JournalJournal of the American Chemical Society
Issue number17
Early online date8 Apr 2014
Publication statusPublished - 30 Apr 2014


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