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.