The Shape of TiO2-B Nanoparticles

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• 作者：Yuri G. Andreev ; Pooja M. Panchmatia ; Zheng Liu ; Stephen C. Parker ; M. Saiful Islam ; Peter G. Bruce
• 刊名：Journal of the American Chemical Society
• 出版年：2014
• 出版时间：April 30, 2014
• 年：2014
• 卷：136
• 期：17
• 页码：6306-6312
• 全文大小：433K
• 年卷期：v.136,no.17(April 30, 2014)
• ISSN：1520-5126

文摘

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.