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.
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- Department of Chemistry - Professor
- Centre for Sustainable and Circular Technologies (CSCT)
- EPSRC Centre for Doctoral Training in Advanced Automotive Propulsion Systems (AAPS CDT)
- Institute for Advanced Automotive Propulsion Systems (IAAPS)
Person: Research & Teaching, Affiliate staff