DOI

The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO2 NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n 1,n1) at (n2,n2) or (n 1,0) at (n2,0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn- Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n1 and n2 of the constituent single-walled (SW) nanotubes have been successively varied.

Язык оригиналаанглийский
Номер статьи012014
ЖурналIOP Conference Series: Materials Science and Engineering
Том23
Номер выпуска1
DOI
СостояниеОпубликовано - 29 авг 2011
СобытиеInternational Conference on Functional Materials and Nanotechnologies, FM and NT 2011 - Riga, Латвия
Продолжительность: 5 апр 20118 апр 2011

    Предметные области Scopus

  • Материаловедение (все)
  • Технология (все)

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