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Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes. / Лукьянов, Сергей Иванович; Бандура, Андрей Вилович; Куруч, Дмитрий Дмитриевич; Эварестов, Роберт Александрович.

в: Physica E: Low-Dimensional Systems and Nanostructures, Том 165, 116066, 01.01.2025.

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

Harvard

Лукьянов, СИ, Бандура, АВ, Куруч, ДД & Эварестов, РА 2025, 'Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes', Physica E: Low-Dimensional Systems and Nanostructures, Том. 165, 116066. https://doi.org/10.1016/j.physe.2024.116066

APA

Лукьянов, С. И., Бандура, А. В., Куруч, Д. Д., & Эварестов, Р. А. (2025). Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes. Physica E: Low-Dimensional Systems and Nanostructures, 165, [116066]. https://doi.org/10.1016/j.physe.2024.116066

Vancouver

Лукьянов СИ, Бандура АВ, Куруч ДД, Эварестов РА. Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes. Physica E: Low-Dimensional Systems and Nanostructures. 2025 Янв. 1;165. 116066. https://doi.org/10.1016/j.physe.2024.116066

Author

Лукьянов, Сергей Иванович ; Бандура, Андрей Вилович ; Куруч, Дмитрий Дмитриевич ; Эварестов, Роберт Александрович. / Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes. в: Physica E: Low-Dimensional Systems and Nanostructures. 2025 ; Том 165.

BibTeX

@article{7cc1bb548e8741e8822ba3f11f5385d4,
title = "Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes",
abstract = "The experimentally observed dependencies of the average interwall distances on the number of walls and diameters of multi-walled WS2 nanotubes were reproduced in molecular mechanics simulations based on a recently developed force field. A common chiral angle was used for all walls inside each nanotube to ensure its one-dimensional periodicity. The data obtained make it possible to determine the nature of changes in the diameters of single-wall components inside the nanotube and variations in the distances between the walls in its inner, middle and outer parts. The stability of multi-walled nanotubes with respect to WS2 nanolayers and free single-wall components was evaluated.",
keywords = "multi-walled nanotubes, DFT calculations, binding energy, strain energy, interwall distance, Binding energy, DFT calculations, Multi-walled nanotubes, Nanotube interwall distance, Strain energy",
author = "Лукьянов, {Сергей Иванович} and Бандура, {Андрей Вилович} and Куруч, {Дмитрий Дмитриевич} and Эварестов, {Роберт Александрович}",
year = "2024",
month = aug,
day = "15",
doi = "10.1016/j.physe.2024.116066",
language = "English",
volume = "165",
journal = "Physica E: Low-Dimensional Systems and Nanostructures",
issn = "1386-9477",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Force-Field Modeling of Single-Chirality-Angle Multi-walled WS2 Nanotubes

AU - Лукьянов, Сергей Иванович

AU - Бандура, Андрей Вилович

AU - Куруч, Дмитрий Дмитриевич

AU - Эварестов, Роберт Александрович

PY - 2024/8/15

Y1 - 2024/8/15

N2 - The experimentally observed dependencies of the average interwall distances on the number of walls and diameters of multi-walled WS2 nanotubes were reproduced in molecular mechanics simulations based on a recently developed force field. A common chiral angle was used for all walls inside each nanotube to ensure its one-dimensional periodicity. The data obtained make it possible to determine the nature of changes in the diameters of single-wall components inside the nanotube and variations in the distances between the walls in its inner, middle and outer parts. The stability of multi-walled nanotubes with respect to WS2 nanolayers and free single-wall components was evaluated.

AB - The experimentally observed dependencies of the average interwall distances on the number of walls and diameters of multi-walled WS2 nanotubes were reproduced in molecular mechanics simulations based on a recently developed force field. A common chiral angle was used for all walls inside each nanotube to ensure its one-dimensional periodicity. The data obtained make it possible to determine the nature of changes in the diameters of single-wall components inside the nanotube and variations in the distances between the walls in its inner, middle and outer parts. The stability of multi-walled nanotubes with respect to WS2 nanolayers and free single-wall components was evaluated.

KW - multi-walled nanotubes

KW - DFT calculations

KW - binding energy

KW - strain energy

KW - interwall distance

KW - Binding energy

KW - DFT calculations

KW - Multi-walled nanotubes

KW - Nanotube interwall distance

KW - Strain energy

UR - https://www.mendeley.com/catalogue/e8c77e95-e7c0-3b5f-a152-907f3dcf543e/

U2 - 10.1016/j.physe.2024.116066

DO - 10.1016/j.physe.2024.116066

M3 - Article

VL - 165

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

SN - 1386-9477

M1 - 116066

ER -

ID: 124794722