Derivation of a Force Field for Computer Simulations of Multi-Walled Nanotubes. II. Tungsten Diselenide

We propose a force field designed to model multi-walled WSe₂ nanotubes whose size is beyond the capabilities of ab initio methods. The parameterization of interatomic potentials is successfully tested on single-walled and double-walled nanotubes, the structure of which is determined using non-empirical calculations. This force field has been used to model the structure and stability of chiral and achiral multi-walled WSe₂ nanotubes with diameters approaching experimental values. The properties of WSe₂-based nanotubes are compared with the properties of analogous WS₂-based nanotubes calculated using the force field, which was published in the previous paper I of this series. The interwall distances obtained from the simulations are in good agreement with recent measurements of these parameters for existing WS₂ and WSe₂ nanotubes. It is found that the interwall interaction contributes to the stabilization of multi-walled nanotubes slightly more in the case of WSe₂ than in the case of WS₂. Analysis of the deviation of the nanotube shape from the cylindrical one showed a close similarity of the structure of the tubes of both compositions.