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First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities. / Zhukovskii, Yuri F.; Evarestov, Robert A.; Bandura, Andrei V.; Losev, Maxim V.

в: IOP Conference Series: Materials Science and Engineering, Том 23, № 1, 012014, 29.08.2011.

Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование

Harvard

Zhukovskii, YF, Evarestov, RA, Bandura, AV & Losev, MV 2011, 'First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities', IOP Conference Series: Materials Science and Engineering, Том. 23, № 1, 012014. https://doi.org/10.1088/1757-899X/23/1/012014

APA

Zhukovskii, Y. F., Evarestov, R. A., Bandura, A. V., & Losev, M. V. (2011). First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities. IOP Conference Series: Materials Science and Engineering, 23(1), [012014]. https://doi.org/10.1088/1757-899X/23/1/012014

Vancouver

Zhukovskii YF, Evarestov RA, Bandura AV, Losev MV. First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities. IOP Conference Series: Materials Science and Engineering. 2011 Авг. 29;23(1). 012014. https://doi.org/10.1088/1757-899X/23/1/012014

Author

Zhukovskii, Yuri F. ; Evarestov, Robert A. ; Bandura, Andrei V. ; Losev, Maxim V. / First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities. в: IOP Conference Series: Materials Science and Engineering. 2011 ; Том 23, № 1.

BibTeX

@article{192da9493f4c4cb2be490ea20da551e9,
title = "First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities",
abstract = "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.",
author = "Zhukovskii, {Yuri F.} and Evarestov, {Robert A.} and Bandura, {Andrei V.} and Losev, {Maxim V.}",
year = "2011",
month = aug,
day = "29",
doi = "10.1088/1757-899X/23/1/012014",
language = "English",
volume = "23",
journal = "IOP Conference Series: Materials Science and Engineering",
issn = "1757-8981",
publisher = "IOP Publishing Ltd.",
number = "1",
note = "International Conference on Functional Materials and Nanotechnologies, FM and NT 2011 ; Conference date: 05-04-2011 Through 08-04-2011",

}

RIS

TY - JOUR

T1 - First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

AU - Zhukovskii, Yuri F.

AU - Evarestov, Robert A.

AU - Bandura, Andrei V.

AU - Losev, Maxim V.

PY - 2011/8/29

Y1 - 2011/8/29

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=80052011653&partnerID=8YFLogxK

U2 - 10.1088/1757-899X/23/1/012014

DO - 10.1088/1757-899X/23/1/012014

M3 - Conference article

AN - SCOPUS:80052011653

VL - 23

JO - IOP Conference Series: Materials Science and Engineering

JF - IOP Conference Series: Materials Science and Engineering

SN - 1757-8981

IS - 1

M1 - 012014

T2 - International Conference on Functional Materials and Nanotechnologies, FM and NT 2011

Y2 - 5 April 2011 through 8 April 2011

ER -

ID: 43149145