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.

Original languageEnglish
Article number012014
JournalIOP Conference Series: Materials Science and Engineering
Volume23
Issue number1
DOIs
StatePublished - 29 Aug 2011
EventInternational Conference on Functional Materials and Nanotechnologies, FM and NT 2011 - Riga, Latvia
Duration: 5 Apr 20118 Apr 2011

    Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

ID: 43149145