Article
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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)
A peer-reviewed article of this Preprint also exists.
Maździarz, M. Transferability of Molecular Potentials for 2D Molybdenum Disulphide. Materials 2021, 14, 519, doi:10.3390/ma14030519. Maździarz, M. Transferability of Molecular Potentials for 2D Molybdenum Disulphide. Materials 2021, 14, 519, doi:10.3390/ma14030519.
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.
Keywords
2D materials; MoS2; molecular potentials; DFT, elastic constants; phonons
Subject
Chemistry and Materials Science, Biomaterials
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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