Transferability of Molecular Potentials for 2D Molybdenum Disulphide
Marcin Maździarz
Abstract
An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 1H, 1T and 1T' single-layer MoS2 (SL MoS2) phases, were obtained using density functional theory (DFT) and molecular statics calculations (MS) with Stillinger-Weber, REBO, SNAP and ReaxFF interatomic potentials. Quantitative systematic comparison and discussion of the results obtained are reported.
Topics & Concepts
MolybdenumDensity functional theoryMolecular dynamicsTransferabilityMaterials scienceMolybdenum disulfideComputational chemistryChemical physicsInteratomic potentialReaxFFChemistryThermodynamicsPhysicsComposite materialMetallurgyLogitStatisticsMathematics2D Materials and ApplicationsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research