Symmetry and models of single-walled TiO2 nanotubes with rectangular morphology

• Autorzy: Robert Evarestov , Yuri Zhukovskii , Andrei Bandura , Sergei Piskunov
• Języki publikacji: EN

Abstrakty

EN

The formalism of line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry has been applied for symmetry analysis of single-walled titania nanotubes (SW TiO2 NTs) formed by rolling up the stoichiometric two-periodic (2D) slabs of anatase structure. Either six- or twelve-layer (101) slabs have been cut from TiO2 crystal in a stable anatase phase. After structural optimization, the latter keeps the centered rectangular symmetry of initial slab slightly compressed along a direction coincided with large sides of elemental rectangles. We have considered two sets of SW TiO2 NTs with optimized six- and twelve-layer structures, which possess chiralities (−n, n) and (n, n) of anatase nanotubes. To analyze the structural and electronic properties of titania slabs and nanotubes, we have performed their ab initio LCAO calculations, using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0. The band gaps (Δɛ gap) and strain energies (E strain) of six-layer nanotubes have been computed and analyzed as functions of NT diameter (D NT). As to models of 12-layer SW TiO2 NTs of both chiralities, their optimization results in structural exfoliation, i.e., the multi-walled structure should be rather formed in nanotubes with such a number of atomic layers.

Słowa kluczowe

EN

line groups; rotohelical symmetry; TiO2 nanotubes; anatase structure; hybrid HF-DFT PBE0 calculations

• Czasopismo: Open Physics
• Rocznik: 2011
• Tom: 9
• Numer: 2
• Strony: 492-501

Daty

wydano

2011-04-01

online

2011-02-20

Twórcy

autor

Robert Evarestov

• Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Avenue, Petrodvorets, 198504, Russia,

autor

Yuri Zhukovskii

• Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia

autor

Andrei Bandura

• Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Avenue, Petrodvorets, 198504, Russia

autor

Sergei Piskunov

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Identyfikatory

DOI

10.2478/s11534-010-0095-8