Multi-walled MoS2 nanotubes. First principles and molecular mechanics computer simulation

The properties of multi-walled MoS2 nanotubes have been investigated by the first principles calculations and by molecular mechanics (MM) simulations using a revised three-body force field. The density functional theory (DFT) calculations have been performed on single-, double- and triple-walled MoS2 nanotubes. The new version of the force field is able to reproduce the structure integrity of the MoS2 nanotubes at temperatures up to 700 K through the molecular dynamics simulations. Comparison of the results of first principles and MM simulations of the multi-walled nanotubes demonstrates satisfactory agreement. The results of DFT and MM simulations indicate that the difference between chirality indices of adjacent shells of a multi-walled nanotube is the main factor that determines a possibility of the nanotube to be synthesized. The structure of zigzag 12-walled nanotubes with chirality indices difference 12 and 13, simulated by MM method and using the proposed force field, is the most close to the structure of experimentally detected nanotubes. •Quantum & molecular mechanics simulations of 1-3-walled NTs provide close results.•3-body force field enables to model a 12-walled NT with outer diameter of 230 Å•Simulations predict the MoS2 armchair multi-walled NTs have a facetted structure.•All modelled MoS2 zigzag multi-walled NTs have a cylindrical optimized structure.