Structure and stability of GaS, GaTe, and Janus-Ga2STe multi-walled nanotubes. Molecular mechanics simulation

Abstract For the first time, the structural and stability properties of multi-walled GaS, GaTe, and Janus Ga2STe nanotubes have been simulated using molecular-mechanics calculations. The armchair and zigzag nanotubes with different wall numbers and diameters have been considered. The force field used for GaS, GaTe and Ga2STe multi-walled nanotubes is based on the interaction potentials recently developed to describe monolayers of the transition and post-transition metal chalcogenides. The Buckingham potentials have been introduced to model the interlayer and interwall interactions. The results of quantum mechanical calculations for a number of bulk crystals, mono and bilayers, as well as small diameter single-wall nanotubes have been employed to check the validity of the proposed force field. With the help of an adapted force field, large eight-walled nanotubes with an outer diameter of 32 nm were simulated, which at present cannot be studied using the first principles of quantum mechanical methods. Molecular mechanics simulations predict the faceted structure of armchair GaS, GaTe, and Ga2STe multi-walled nanotubes with a sufficiently large diameter and a cylindrical structure for all zigzag nanotubes. The Janus nanotubes' stability is superior to that of binary nanotubes and may probably achieve a maximum at certain wall numbers and diameters.