Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 1, Issue 19, Pages 2854-2857Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz101184f
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- CINECA-INSTM
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Nanotubes created from a three monolayer thick anatase(001) layer were investigated by DFT calculations in the 33-66 angstrom 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.
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