Ab initio modeling of TiO2 nanotubes

Nanoscale
Dénes SzieberthMatteo Ferrabone

Abstract

TiO(2) nanotubes constructed from a lepidocrocite-like TiO(2) layer were investigated with ab initio methods employing the periodic CRYSTAL code. The dependence of strain energies, structural and electronic properties on the tube diameter was investigated in the 18-57 A range. Nanotubes constructed by a (0,n) rollup proved to be the most stable at all diameters. All three types of rollup undergo significant reconstruction at diameters <25 A. All investigated structures possess a high ( approximately 5.4 eV) band gap compared to bulk TiO(2) phases (3.96 and 4.63 eV for rutile and anatase calculated with the same functional and basis set).

References

Dec 13, 2006·Physical Review Letters·Tommaso OrzaliAndrea Vittadini
May 16, 2009·Journal of Nanoscience and Nanotechnology·Dong Hyun KimKyung Sub Lee
Jul 16, 2009·Journal of Computational Chemistry·Yves NoelRoberto Dovesi
Feb 1, 2008·Journal of Chemical Theory and Computation·Frédéric LabatCarlo Adamo

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Citations

May 8, 2014·Physical Chemistry Chemical Physics : PCCP·Qiangqiang MengJinlong Yang
Apr 12, 2014·Physical Chemistry Chemical Physics : PCCP·Dmitri B MigasNatalia V Skorodumova
Jun 14, 2014·Chemical Reviews·Filippo De AngelisAnnabella Selloni
Jan 5, 2011·Nanoscale·Dénes SzieberthRoberto Orlando
Jul 5, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yingtao ZhuBaibiao Huang

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