The shape of TiO₂-B nanoparticles.
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.
School of Chemistry, University of St Andrews , St Andrews KY16 9ST, U.K.
Yuri G
YG
Andreev
Pooja M
PM
Panchmatia
Zheng
Z
Liu
Stephen C
SC
Parker
M Saiful
MS
Islam
Peter G
PG
Bruce