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.

首次使用分子力学计算模拟了多壁GaS，GaTe和Janus Ga ₂ STe纳米管的结构和稳定性。已经考虑了具有不同壁数和直径的扶手椅和之字形纳米管。用于GaS，GaTe和Ga _2的力场STe多壁纳米管基于最近开发的相互作用电位，用于描述过渡金属硫属元素化物和过渡后金属硫属元素化物的单层结构。已经引入了白金汉势来对层间和壁间的相互作用进行建模。大量体晶体，单层和双层以及小直径单壁纳米管的量子力学计算结果已用于检查所提出的力场的有效性。借助适当的力场，模拟了外径为32 nm的大型八壁纳米管，目前尚无法使用量子力学方法的第一个原理进行研究。分子力学模拟预测扶手椅式GaS，GaTe和Ga ₂的刻面结构STe具有足够大的直径和圆柱形结构的多壁纳米管，适用于所有之字形纳米管。Janus纳米管的稳定性优于二元纳米管，并且在某些壁数和直径下可能会达到最大值。