title: Ab initio modeling of TiO2 nanotubes.
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).
authors.affiliation: Dipartimento di Chimica IFM, Università di Torino, Nanostructured Interfaces and Surfaces-Centre of Excellence, Via P. Giuria 7, Turin, Italy.
authors.forename: Dénes
authors.initials: D
authors.lastname: Szieberth
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Ferrari
authors.forename: Yves
authors.initials: Y
authors.lastname: Noel
authors.forename: Matteo
authors.initials: M
authors.lastname: Ferrabone
mesh_terms: D005290:Ferric Compounds / Q000737:chemistry; D008958:Models, Molecular; D043942:Nanotubes / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*
chemical_list: D005290:Ferric Compounds; C009495:titanium dioxide; C000499:ferric oxide; D014025:Titanium