New Reactive Force Field for Simulations of MoS2 Crystallization

I Ponomarev and T Polcar and P Nicolini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9475-9481 (2022).

DOI: 10.1021/acs.jpcc.2c01075

We present a new reactive force field (ReaxFF) parameter set for simulations of Mo-S structures. We compare our parameterization to the state-of-the-art ones in their performance against density functional theory (DFT) benchmarks and MoS2 crystallization simulations. Our new force field matches DFT data significantly better than any previously published force fields and provides a realistic layered MoS2 structure in crystallization simulations. It significantly improves the state-of- the-art force fields, which tend to crystalline in the experimentally unknown rock-salt MoS structure. Therefore, our new force field is a good candidate for further development and inclusion of other practically relevant elements, such as O, C, N, and H, which can be used to study the formation and tribological or catalytical properties of molybdenum disulfide.

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