Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Transferability of Molecular Potentials for 2D Molybdenum Disulphide

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

How to cite: Maździarz, M. Transferability of Molecular Potentials for 2D Molybdenum Disulphide. Preprints 2020, 2020120537 (doi: 10.20944/preprints202012.0537.v1). Maździarz, M. Transferability of Molecular Potentials for 2D Molybdenum Disulphide. Preprints 2020, 2020120537 (doi: 10.20944/preprints202012.0537.v1).

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 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.

Subject Areas

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

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