Investigation of the vibrational behavior and stability characteristics of single-walled zinc sulfide nanotubes

• The molecular mechanics is combined with DFT to develop a continuum model.
• The vibrational behavior and stability characteristics of single-walled zinc sulfide nanotubes.
• The effects of geometries and boundary conditions are investigated.
• It is observed that the side length of nanotubes affect its vibrational behavior inversely.
• The stability of nanotubes has strong dependence on geometry parameters for short nanotubes.

The molecular mechanics is combined here with density functional theory to develop an accurate model for single-walled zinc sulfide nanotubes. It is shown that based on the resemblance between nanotubes and space frame structures, nanotubes can be modeled as a combination of beam and mass elements. Using the developed model, the vibrational behavior and stability characteristics of single-walled zinc sulfide nanotubes with different geometries and under different boundary conditions are investigated. It is observed that the side length of nanotubes affect its vibrational behavior. However, this effect will reduce for longer nanotubes. Besides, it is shown that the stability of nanotubes have a strong dependence on geometry parameters for short nanotubes. However, for sufficiently long nanotube this dependence would diminish.