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.
Translated title of the contributionМоделирование многостенных нанотрубок WS2 с общим углом хиральности методом силового поля
Original languageEnglish
Article number116066
Number of pages8
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume165
Early online date15 Aug 2024
DOIs
StateE-pub ahead of print - 15 Aug 2024

    Research areas

  • Binding energy, DFT calculations, Multi-walled nanotubes, Nanotube interwall distance, Strain energy

    Scopus subject areas

  • Materials Science (miscellaneous)

ID: 124794722