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.

多壁MoS ₂纳米管的特性已经通过第一性原理计算和分子力学（MM）模拟使用修正的三体力场进行了研究。密度泛函理论（DFT）计算已在单，双壁和三壁MoS ₂纳米管上进行。新版的力场能够重现MoS ₂的结构完整性通过分子动力学模拟，纳米碳管在高达700 K的温度下。第一原理的结果与多壁纳米管的MM模拟的比较表明令人满意的一致性。DFT和MM模拟的结果表明，多壁纳米管的相邻壳的手性指数之间的差异是决定纳米管合成可能性的主要因素。手性指数差为12和13的锯齿形12壁纳米管的结构通过MM方法模拟并使用建议的力场进行模拟，最接近于实验检测到的纳米管的结构。