Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp2 carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed. We analyze the behavior of...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-08-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.951261/full |
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| author | Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Ioannis D. Petsalakis Valentina Tozzini Valentina Tozzini Nektarios N. Lathiotakis |
| author_facet | Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Ioannis D. Petsalakis Valentina Tozzini Valentina Tozzini Nektarios N. Lathiotakis |
| author_sort | Zacharias G. Fthenakis |
| collection | DOAJ |
| description | We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp2 carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed. We analyze the behavior of ReaxFFs with respect to 1) the structural and mechanical properties of graphene, its response to strain and phonon dispersion relation; 2) the energetics of (n, 0) and (n, n) carbon nanotubes (CNTs), their mechanical properties and response to strain up to fracture; 3) the energetics of the icosahedral C60 fullerene and the 40 C40 fullerene isomers. Seven of them provide not very realistic predictions for graphene, which made us focusing on the remaining, which provide reasonable results for 1) the structure, energy and phonon band structure of graphene, 2) the energetics of CNTs versus their diameter and 3) the energy of C60 and the trend of the energy of the C40 fullerene isomers versus their pentagon adjacencies, in accordance with density functional theory (DFT) calculations and/or experimental data. Moreover, the predicted fracture strain, ultimate tensile strength and strain values of CNTs are inside the range of experimental values, although overestimated with respect to DFT. However, they underestimate the Young’s modulus, overestimate the Poisson’s ratio of both graphene and CNTs and they display anomalous behavior of the stress - strain and Poisson’s ratio - strain curves, whose origin needs further investigation. |
| first_indexed | 2024-04-13T01:58:48Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-13T01:58:48Z |
| publishDate | 2022-08-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-f06854e7197c44ec98c26e4ceded42ad2022-12-22T03:07:41ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-08-011010.3389/fchem.2022.951261951261Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potentialZacharias G. Fthenakis0Zacharias G. Fthenakis1Zacharias G. Fthenakis2Zacharias G. Fthenakis3Zacharias G. Fthenakis4Ioannis D. Petsalakis5Valentina Tozzini6Valentina Tozzini7Nektarios N. Lathiotakis8Istituto Nanoscienze-CNR, Pisa, ItalyTheoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, GreeceDepartment of Surveying and Geoinformatics Engineering, University of West Attica, Athens, GreeceDepartment of Marine Engineering, University of West Attica, Athens, GreeceNEST, Scuola Normale Superiore, Pisa, ItalyTheoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, GreeceIstituto Nanoscienze-CNR, Pisa, ItalyNEST, Scuola Normale Superiore, Pisa, ItalyTheoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, GreeceWe study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp2 carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed. We analyze the behavior of ReaxFFs with respect to 1) the structural and mechanical properties of graphene, its response to strain and phonon dispersion relation; 2) the energetics of (n, 0) and (n, n) carbon nanotubes (CNTs), their mechanical properties and response to strain up to fracture; 3) the energetics of the icosahedral C60 fullerene and the 40 C40 fullerene isomers. Seven of them provide not very realistic predictions for graphene, which made us focusing on the remaining, which provide reasonable results for 1) the structure, energy and phonon band structure of graphene, 2) the energetics of CNTs versus their diameter and 3) the energy of C60 and the trend of the energy of the C40 fullerene isomers versus their pentagon adjacencies, in accordance with density functional theory (DFT) calculations and/or experimental data. Moreover, the predicted fracture strain, ultimate tensile strength and strain values of CNTs are inside the range of experimental values, although overestimated with respect to DFT. However, they underestimate the Young’s modulus, overestimate the Poisson’s ratio of both graphene and CNTs and they display anomalous behavior of the stress - strain and Poisson’s ratio - strain curves, whose origin needs further investigation.https://www.frontiersin.org/articles/10.3389/fchem.2022.951261/fullReaxFFgraphenenanotubesfullerenesenergeticsmechanical properties |
| spellingShingle | Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Zacharias G. Fthenakis Ioannis D. Petsalakis Valentina Tozzini Valentina Tozzini Nektarios N. Lathiotakis Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential Frontiers in Chemistry ReaxFF graphene nanotubes fullerenes energetics mechanical properties |
| title | Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential |
| title_full | Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential |
| title_fullStr | Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential |
| title_full_unstemmed | Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential |
| title_short | Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential |
| title_sort | evaluating the performance of reaxff potentials for sp2 carbon systems graphene carbon nanotubes fullerenes and a new reaxff potential |
| topic | ReaxFF graphene nanotubes fullerenes energetics mechanical properties |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.951261/full |
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