Lennard-Jones Potential Parameters and Cut-Off Modifications for Layered Transition Metal Dichalcogenides

Abstract Interlayer interactions play a pivotal role in determining the properties and behavior of layered materials. This work investigated the interlayer interactions in 30 layered transition-metal dichalcogenides using density functional theory with long-range dispersion corrections. Our study aims to achieve two key objectives: (i) analytically determine Lennard-Jones potential parameters to enable accurate molecular dynamics simulations, and (ii) develop a modified cutoff function to improve the fidelity of the potential. Focusing on AA/AA′ and AB/AB′ stacking configurations, we calculated interfacial energy minima and interlayer equilibrium distances for each compound. The results reveal that both the original and modified potentials accurately capture the interlayer interactions of these materials. The modified potential demonstrates superior agreement with long-range dispersion corrected density functional theory results, effectively bridging the gap between computational efficiency and accuracy. This refined model provides a robust framework for studying interlayer phenomena in layered compound materials and holds promise for enhancing predictive simulations in materials science.