DOI

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.
Переведенное названиеМоделирование многостенных нанотрубок WS2 с общим углом хиральности методом силового поля
Язык оригиналаанглийский
Номер статьи116066
Число страниц8
ЖурналPhysica E: Low-Dimensional Systems and Nanostructures
Том165
Дата раннего онлайн-доступа15 авг 2024
DOI
СостояниеЭлектронная публикация перед печатью - 15 авг 2024

    Области исследований

  • multi-walled nanotubes, DFT calculations, binding energy, strain energy, interwall distance

    Предметные области Scopus

  • Материаловедение (разное)

ID: 124794722