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

Nano Lett. 2005 Jul;5(7):1261-6. doi: 10.1021/nl050355m.


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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computer Simulation
  • Crystallization / methods*
  • Hydrogen-Ion Concentration
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation
  • Nanotechnology / methods*
  • Nanotubes / analysis
  • Nanotubes / chemistry*
  • Nanotubes / ultrastructure*
  • Particle Size
  • Phase Transition
  • Surface Properties
  • Titanium / analysis
  • Titanium / chemistry*


  • titanium dioxide
  • Titanium