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Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction
Ist Teil von
The journal of physical chemistry letters, 2010-10, Vol.1 (19), p.2854-2857
Ort / Verlag
American Chemical Society
Erscheinungsjahr
2010
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Nanotubes created from a three monolayer thick anatase(001) layer were investigated by DFT calculations in the 33−66 Å diameter range. Strain energies were found to be negative in the whole diameter range, indicating the stability of the nanotubes relative to the flat layer, providing a possible explanation for the rolling-up of the nanotubes. The strain energy curve was shown to exhibit a minimum close to the experimentally observed TiO2 nanotube diameters. Band gaps of the nanotubes were found to be close to that of the flat layer and more than 1 eV with respect to bulk anatase.