Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry.

Barnard, A S; Curtiss, L A · Nano Lett · 2005

basic_science · Level V

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Abstract

The effects of surface chemistry on the morphology and phase stability of titanium dioxide nanoparticles have been investigated using a thermodynamic model based on surface free energies and surface tensions obtained from first principles calculations. It has been found that surfaces representing acidic and alkaline conditions have a significant influence on both the shape of the nanocrystals and the anatase-to-rutile transition size. The latter introduces the possibility of inducing phase transitions by changing the surface chemistry.

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