Standard

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes. / Evarestov, Robert A.; Bandura, Andrei V.; Porsev, Vitaly V.; Kovalenko, Alexey V.

In: Journal of Computational Chemistry, Vol. 38, No. 30, 15.11.2017, p. 2581-2593.

Research output: Contribution to journal › Article › peer-review

Harvard

Evarestov, RA, Bandura, AV, Porsev, VV & Kovalenko, AV 2017, 'Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes', Journal of Computational Chemistry, vol. 38, no. 30, pp. 2581-2593. https://doi.org/10.1002/jcc.24916

APA

Evarestov, R. A., Bandura, A. V., Porsev, V. V., & Kovalenko, A. V. (2017). Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes. Journal of Computational Chemistry, 38(30), 2581-2593. https://doi.org/10.1002/jcc.24916

Vancouver

Evarestov RA, Bandura AV, Porsev VV, Kovalenko AV. Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes. Journal of Computational Chemistry. 2017 Nov 15;38(30):2581-2593. https://doi.org/10.1002/jcc.24916

Author

Evarestov, Robert A. ; Bandura, Andrei V. ; Porsev, Vitaly V. ; Kovalenko, Alexey V. / Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes. In: Journal of Computational Chemistry. 2017 ; Vol. 38, No. 30. pp. 2581-2593.

BibTeX

@article{30c4bbe76e954c5aad627aacfd401740,
title = "Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes",
abstract = "Hybrid density functional theory calculations are performed for the first time on the phonon dispersion and thermodynamic properties of WS2-based single-wall nanotubes. Symmetry analysis is presented for phonon modes in nanotubes using the standard (crystallographic) factorization for line groups. Symmetry and the number of infra-red and Raman active modes in achiral WS2 nanotubes are given for armchair and zigzag chiralities. It is demonstrated that a number of infrared and Raman active modes is independent on the nanotube diameter. The zone-folding approach is applied to find out an impact of curvature on electron and phonon band structure of nanotubes rolled up from the monolayer. Phonon frequencies obtained both for layers and nanotubes are used to compute the thermal contributions to their thermodynamic functions. The temperature dependences of energy, entropy, and heat capacity of nanotubes are estimated with respect to those of the monolayer. The role of phonons in the stability estimation of nanotubes is discussed based on Helmholtz free energy calculations.",
keywords = "HSE0 exchange-correlation functional, nanotubes, phonon dispersion, phonon frequencies, thermodynamic functions, tungsten disulfide",
author = "Evarestov, {Robert A.} and Bandura, {Andrei V.} and Porsev, {Vitaly V.} and Kovalenko, {Alexey V.}",
year = "2017",
month = nov,
day = "15",
doi = "10.1002/jcc.24916",
language = "English",
volume = "38",
pages = "2581--2593",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "30",

}

RIS

TY - JOUR

T1 - Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

AU - Evarestov, Robert A.

AU - Bandura, Andrei V.

AU - Porsev, Vitaly V.

AU - Kovalenko, Alexey V.

PY - 2017/11/15

Y1 - 2017/11/15

N2 - Hybrid density functional theory calculations are performed for the first time on the phonon dispersion and thermodynamic properties of WS2-based single-wall nanotubes. Symmetry analysis is presented for phonon modes in nanotubes using the standard (crystallographic) factorization for line groups. Symmetry and the number of infra-red and Raman active modes in achiral WS2 nanotubes are given for armchair and zigzag chiralities. It is demonstrated that a number of infrared and Raman active modes is independent on the nanotube diameter. The zone-folding approach is applied to find out an impact of curvature on electron and phonon band structure of nanotubes rolled up from the monolayer. Phonon frequencies obtained both for layers and nanotubes are used to compute the thermal contributions to their thermodynamic functions. The temperature dependences of energy, entropy, and heat capacity of nanotubes are estimated with respect to those of the monolayer. The role of phonons in the stability estimation of nanotubes is discussed based on Helmholtz free energy calculations.

AB - Hybrid density functional theory calculations are performed for the first time on the phonon dispersion and thermodynamic properties of WS2-based single-wall nanotubes. Symmetry analysis is presented for phonon modes in nanotubes using the standard (crystallographic) factorization for line groups. Symmetry and the number of infra-red and Raman active modes in achiral WS2 nanotubes are given for armchair and zigzag chiralities. It is demonstrated that a number of infrared and Raman active modes is independent on the nanotube diameter. The zone-folding approach is applied to find out an impact of curvature on electron and phonon band structure of nanotubes rolled up from the monolayer. Phonon frequencies obtained both for layers and nanotubes are used to compute the thermal contributions to their thermodynamic functions. The temperature dependences of energy, entropy, and heat capacity of nanotubes are estimated with respect to those of the monolayer. The role of phonons in the stability estimation of nanotubes is discussed based on Helmholtz free energy calculations.

KW - HSE0 exchange-correlation functional

KW - nanotubes

KW - phonon dispersion

KW - phonon frequencies

KW - thermodynamic functions

KW - tungsten disulfide

UR - http://www.scopus.com/inward/record.url?scp=85027674985&partnerID=8YFLogxK

U2 - 10.1002/jcc.24916

DO - 10.1002/jcc.24916

M3 - Article

AN - SCOPUS:85027674985

VL - 38

SP - 2581

EP - 2593

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 30

ER -

ID: 9307667