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Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes. / Bandura, A.V.; Porsev, V.V.; Evarestov, R.A.

в: Journal of Computational Chemistry, Том 37, № 7, 2016, стр. 641-652.

Результаты исследований: Научные публикации в периодических изданиях › статья

Harvard

Bandura, AV, Porsev, VV & Evarestov, RA 2016, 'Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes', Journal of Computational Chemistry, Том. 37, № 7, стр. 641-652. https://doi.org/10.1002/jcc.24243

APA

Bandura, A. V., Porsev, V. V., & Evarestov, R. A. (2016). Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes. Journal of Computational Chemistry, 37(7), 641-652. https://doi.org/10.1002/jcc.24243

Vancouver

Bandura AV, Porsev VV, Evarestov RA. Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes. Journal of Computational Chemistry. 2016;37(7):641-652. https://doi.org/10.1002/jcc.24243

Author

Bandura, A.V. ; Porsev, V.V. ; Evarestov, R.A. / Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes. в: Journal of Computational Chemistry. 2016 ; Том 37, № 7. стр. 641-652.

BibTeX

@article{d70ef86e423e4cb3abe8f442061b3cf9,
title = "Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes",
abstract = "{\textcopyright} 2015 Wiley Periodicals, Inc.A zone-folding (ZF) approach is applied for the estimation of the phonon contributions to thermodynamic properties of carbon-and ZrS2-based nanotubes (NTs) of hexagonal morphology with different chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of NTs using PBE0 hybrid exchange-correlation functional. The phonon contribution to the stability of NTs proved to be negligible for the internal energy and small for the Helmholtz free energy. It is found that the ZF approach allows us an accurate estimation of phonon contributions to internal energy, but slightly overestimates the phonon contributions to entropy.",
author = "A.V. Bandura and V.V. Porsev and R.A. Evarestov",
year = "2016",
doi = "10.1002/jcc.24243",
language = "English",
volume = "37",
pages = "641--652",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "7",

}

RIS

TY - JOUR

T1 - Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes

AU - Bandura, A.V.

AU - Porsev, V.V.

AU - Evarestov, R.A.

PY - 2016

Y1 - 2016

N2 - © 2015 Wiley Periodicals, Inc.A zone-folding (ZF) approach is applied for the estimation of the phonon contributions to thermodynamic properties of carbon-and ZrS2-based nanotubes (NTs) of hexagonal morphology with different chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of NTs using PBE0 hybrid exchange-correlation functional. The phonon contribution to the stability of NTs proved to be negligible for the internal energy and small for the Helmholtz free energy. It is found that the ZF approach allows us an accurate estimation of phonon contributions to internal energy, but slightly overestimates the phonon contributions to entropy.

AB - © 2015 Wiley Periodicals, Inc.A zone-folding (ZF) approach is applied for the estimation of the phonon contributions to thermodynamic properties of carbon-and ZrS2-based nanotubes (NTs) of hexagonal morphology with different chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of NTs using PBE0 hybrid exchange-correlation functional. The phonon contribution to the stability of NTs proved to be negligible for the internal energy and small for the Helmholtz free energy. It is found that the ZF approach allows us an accurate estimation of phonon contributions to internal energy, but slightly overestimates the phonon contributions to entropy.

U2 - 10.1002/jcc.24243

DO - 10.1002/jcc.24243

M3 - Article

VL - 37

SP - 641

EP - 652

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 7

ER -

ID: 5802182