Transferability of Molecular Potentials for 2D Molybdenum Disulphide

Marcin Maździarz

doi:10.20944/preprints202012.0537.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 20 December 2020 / Approved: 21 December 2020 / Online: 21 December 2020 (15:55:33 CET)

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 2H, 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.

2D materials; MoS2; molecular potentials; DFT, elastic constants; phonons

Chemistry and Materials Science, Biomaterials

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Transferability of Molecular Potentials for 2D Molybdenum Disulphide

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