Density functional and force field modeling of multi-walled WS2 nanotubes

A technique for constructing force fields based on the use of genetic algorithms is proposed. It is used to generate a force field designed to simulate multi-walled WS2 nanotubes, which is beyond the capabilities of ab initio methods. The resulting force field parameterization was successfully tested on single, double, and triple-walled nanotubes, which structure was determined using density functional calculations. The developed force field was applied to model the structure and stability of chiral and achiral multi-walled WS2 nanotubes. The interwall distances found by simulation are in good agreement with the results of recent measurements of these parameters for synthesized nanotubes. An analysis was made of the deviation of the shape of nanotubes from the cylindrical pattern.

Automated summary

This paper proposes a technique for constructing force fields using genetic algorithms, and applies it to simulate the structure and stability of multi-walled WS2 nanotubes. The results show good agreement with experimental measurements and provide a detailed analysis of nanotube shape deviation.