Transferability of Molecular Potentials for 2D Molybdenum Disulphide

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 MoS [Formula: see text] (SL MoS [Formula: see text]) phases, were obtaine...

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Autor principal: Maździarz, Marcin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865456/
https://www.ncbi.nlm.nih.gov/pubmed/33494529
http://dx.doi.org/10.3390/ma14030519
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author Maździarz, Marcin
author_facet Maździarz, Marcin
author_sort Maździarz, Marcin
collection PubMed
description 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 MoS [Formula: see text] (SL MoS [Formula: see text]) 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.
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spelling pubmed-78654562021-02-07 Transferability of Molecular Potentials for 2D Molybdenum Disulphide Maździarz, Marcin Materials (Basel) Article 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 MoS [Formula: see text] (SL MoS [Formula: see text]) 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. MDPI 2021-01-21 /pmc/articles/PMC7865456/ /pubmed/33494529 http://dx.doi.org/10.3390/ma14030519 Text en © 2021 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Maździarz, Marcin
Transferability of Molecular Potentials for 2D Molybdenum Disulphide
title Transferability of Molecular Potentials for 2D Molybdenum Disulphide
title_full Transferability of Molecular Potentials for 2D Molybdenum Disulphide
title_fullStr Transferability of Molecular Potentials for 2D Molybdenum Disulphide
title_full_unstemmed Transferability of Molecular Potentials for 2D Molybdenum Disulphide
title_short Transferability of Molecular Potentials for 2D Molybdenum Disulphide
title_sort transferability of molecular potentials for 2d molybdenum disulphide
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865456/
https://www.ncbi.nlm.nih.gov/pubmed/33494529
http://dx.doi.org/10.3390/ma14030519
work_keys_str_mv AT mazdziarzmarcin transferabilityofmolecularpotentialsfor2dmolybdenumdisulphide

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