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Calculation of Young’s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory. / Bandura, A. V.; Lukyanov, S. I.; Evarestov, R. A.; Kuruch, D. D.

в: Physics of the Solid State, Том 60, № 12, 01.12.2018, стр. 2551-2558.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Bandura, AV, Lukyanov, SI, Evarestov, RA & Kuruch, DD 2018, 'Calculation of Young’s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory', Physics of the Solid State, Том. 60, № 12, стр. 2551-2558. https://doi.org/10.1134/S1063783418120065

APA

Bandura, A. V., Lukyanov, S. I., Evarestov, R. A., & Kuruch, D. D. (2018). Calculation of Young’s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory. Physics of the Solid State, 60(12), 2551-2558. https://doi.org/10.1134/S1063783418120065

Vancouver

Bandura AV, Lukyanov SI, Evarestov RA, Kuruch DD. Calculation of Young’s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory. Physics of the Solid State. 2018 Дек. 1;60(12):2551-2558. https://doi.org/10.1134/S1063783418120065

Author

Bandura, A. V. ; Lukyanov, S. I. ; Evarestov, R. A. ; Kuruch, D. D. / Calculation of Young’s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory. в: Physics of the Solid State. 2018 ; Том 60, № 12. стр. 2551-2558.

BibTeX

@article{094da45a54624d4ab9d9e91107674286,
title = "Calculation of Young{\textquoteright}s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory",
abstract = " Abstract: A force field is proposed that reproduces with a high accuracy a large number of properties of the bulk crystal MoS 2 phases, monolayers, and nanotubes. The reproduced values are both the experimental results and the results of quantum chemical calculations. The elaborated interaction potential can be useful primarily for investigation of multiwall MoS 2 nanotubes and their thermodynamic properties, especially, since the potential is able to reproduce the frequencies of the crystal phonon spectrum. In this study the proposed potential is applied to simulate the temperature dependence of a number of properties of the armchair and zigzag nanotubes. The calculations have been performed using molecular mechanics method within the framework of quasi harmonic approximation which is carried out through the estimation of the temperature dependence of the Helmholtz free energy. ",
author = "Bandura, {A. V.} and Lukyanov, {S. I.} and Evarestov, {R. A.} and Kuruch, {D. D.}",
year = "2018",
month = dec,
day = "1",
doi = "10.1134/S1063783418120065",
language = "English",
volume = "60",
pages = "2551--2558",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "12",

}

RIS

TY - JOUR

T1 - Calculation of Young’s Modulus of MoS 2 -Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory

AU - Bandura, A. V.

AU - Lukyanov, S. I.

AU - Evarestov, R. A.

AU - Kuruch, D. D.

PY - 2018/12/1

Y1 - 2018/12/1

N2 - Abstract: A force field is proposed that reproduces with a high accuracy a large number of properties of the bulk crystal MoS 2 phases, monolayers, and nanotubes. The reproduced values are both the experimental results and the results of quantum chemical calculations. The elaborated interaction potential can be useful primarily for investigation of multiwall MoS 2 nanotubes and their thermodynamic properties, especially, since the potential is able to reproduce the frequencies of the crystal phonon spectrum. In this study the proposed potential is applied to simulate the temperature dependence of a number of properties of the armchair and zigzag nanotubes. The calculations have been performed using molecular mechanics method within the framework of quasi harmonic approximation which is carried out through the estimation of the temperature dependence of the Helmholtz free energy.

AB - Abstract: A force field is proposed that reproduces with a high accuracy a large number of properties of the bulk crystal MoS 2 phases, monolayers, and nanotubes. The reproduced values are both the experimental results and the results of quantum chemical calculations. The elaborated interaction potential can be useful primarily for investigation of multiwall MoS 2 nanotubes and their thermodynamic properties, especially, since the potential is able to reproduce the frequencies of the crystal phonon spectrum. In this study the proposed potential is applied to simulate the temperature dependence of a number of properties of the armchair and zigzag nanotubes. The calculations have been performed using molecular mechanics method within the framework of quasi harmonic approximation which is carried out through the estimation of the temperature dependence of the Helmholtz free energy.

UR - http://www.scopus.com/inward/record.url?scp=85062419260&partnerID=8YFLogxK

U2 - 10.1134/S1063783418120065

DO - 10.1134/S1063783418120065

M3 - Article

AN - SCOPUS:85062419260

VL - 60

SP - 2551

EP - 2558

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 12

ER -

ID: 39386567