title: Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry.
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.
authors.affiliation: Center for Nanoscale Materials, Materials Science Division, Argonne National Laboratory, 9700 South Cass Ave, Argonne, Illinois 60439, USA. amanda.barnard@anl.gov
authors.forename: A S
authors.initials: AS
authors.lastname: Barnard
authors.forename: L A
authors.initials: LA
authors.lastname: Curtiss
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D006863:Hydrogen-Ion Concentration; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000032:analysis / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D044367:Phase Transition; D013499:Surface Properties; D014025:Titanium / Q000032:analysis / Q000737:chemistry*
chemical_list: C009495:titanium dioxide; D014025:Titanium