[en] In this letter, we report a theoretical investigation concerning the size effect on the melting temperature and energy bandgap of TiO2 nanostructures. Within the thermodynamical approach, we predict a structural phase transition from rutile to anatase for the sizes around 40, 29, and 48 nm, respectively, in the cases of spherical nanoparticles, cylindrical nanowires, and nanotubes. For spherical nanoparticles, this means that the more stable phase is anatase for sizes smaller than ~40 nm and rutile for sizes larger than ~40 nm. The energy bandgap of these structures is also estimated.
Disciplines :
Mechanical engineering Chemistry Physics
Author, co-author :
Guisbiers, G.
Van Overschelde, Olivier ; Université de Mons > Faculté des Sciences > Chimie des Interactions Plasma-Surface
Wautelet, Michel ; Université de Mons > Faculté des Sciences > FS - Service du Doyen
Language :
English
Title :
Theoretical investigation of size and shape effects on the melting temperature and energy bandgap of TiO2 nanostructures
Publication date :
01 March 2008
Journal title :
Applied Physics Letters
ISSN :
0003-6951
Publisher :
American Institute of Physics, United States - New York
Volume :
92
Issue :
10
Pages :
103121-3
Peer reviewed :
Peer Reviewed verified by ORBi
Research unit :
S882 - Chimie des Interactions Plasma-Surface M104 - Physique biomédicale
Research institute :
R400 - Institut de Recherche en Science et Ingénierie des Matériaux
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