Application of the pair torque interaction potential to simulate the elastic behavior of SLMoS₂

This paper is devoted to the application of the pair torque interaction potential for the simulation of the elastic behavior of a promising two-dimensional material: single layer molybdenium disulphide (SLMoS₂). It is demonstrated that both Mo-Mo and S-S interactions can be regarded as pair force interactions with sufficient accuracy. Using both experimental and calculated numerically elastic moduli, and also the phonon spectrum available in the literature, the parameters of the Morse potential are determined for Mo-Mo and S-S bonds, and the parameters of the pair torque potential are obtained for the Mo-S bond. As a result, a combination of force and torque pair potentials is proposed, which allows for the correct modelling of SLMoS₂ mechanical behavior.