Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics
A novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inli...
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MDPI AG
2023-11-01
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| Online Access: | https://www.mdpi.com/2311-5629/9/4/110 |
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| author | José Moreira de Sousa Wjefferson Henrique da Silva Brandão Weverson Lucas Aguiar Paula Silva Luiz Antônio Ribeiro Júnior Douglas Soares Galvão Marcelo Lopes Pereira Júnior |
| author_facet | José Moreira de Sousa Wjefferson Henrique da Silva Brandão Weverson Lucas Aguiar Paula Silva Luiz Antônio Ribeiro Júnior Douglas Soares Galvão Marcelo Lopes Pereira Júnior |
| author_sort | José Moreira de Sousa |
| collection | DOAJ |
| description | A novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>3</mn></msup></semantics></math></inline-formula> and sp<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>2</mn></msup></semantics></math></inline-formula> hybridized carbon atoms. Given its intriguing electronic and structural properties, it is imperative to investigate the mechanical characteristics and thermal responses of PG-yne in both monolayer and nanotube configurations, which encompass different chiralities and diameters. We conducted fully atomistic reactive molecular dynamics (MD) simulations employing the ReaxFF potential to address these aspects. Our findings reveal that Young’s modulus of PG-yne monolayers stands at approximately 51 GPa at room temperature. In contrast, for the studied nanotubes, regardless of their chirality, it hovers around 45 GPa. Furthermore, our observations indicate that PG-yne-based systems feature an extensive and relatively flat plastic region before reaching the point of total fracture, irrespective of their topology. Regarding their thermal properties, we identified a melting point at approximately 3600 K, accompanied by a phase transition around 1100 K. |
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| issn | 2311-5629 |
| language | English |
| last_indexed | 2024-03-08T20:54:33Z |
| publishDate | 2023-11-01 |
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| record_format | Article |
| series | C |
| spelling | doaj.art-3e5e917a5dc4463c862abcd8e218eda52023-12-22T13:59:17ZengMDPI AGC2311-56292023-11-019411010.3390/c9040110Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular DynamicsJosé Moreira de Sousa0Wjefferson Henrique da Silva Brandão1Weverson Lucas Aguiar Paula Silva2Luiz Antônio Ribeiro Júnior3Douglas Soares Galvão4Marcelo Lopes Pereira Júnior5Federal Institute of Education, Science em Technology of Piauí, São Raimundo Nonato 64770-000, Piauí, BrazilDepartment of Physics, Federal University of Piauí, Teresina 64049-550, Piauí, BrazilFaculty UnB Planaltina, University of Brasilia, PPGCIMA, Federal District, Brasilia 73345-010, Goiás, BrazilInstitute of Physics, University of Brasília, Federal District, Brasília 70910-900, Goiás, BrazilApplied Physics Department, “Gleb Wataghin” Institute of Physics, University of Campinas, Campinas 13083-859, São Paulo, BrazilFaculty UnB Planaltina, University of Brasilia, PPGCIMA, Federal District, Brasilia 73345-010, Goiás, BrazilA novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>3</mn></msup></semantics></math></inline-formula> and sp<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>2</mn></msup></semantics></math></inline-formula> hybridized carbon atoms. Given its intriguing electronic and structural properties, it is imperative to investigate the mechanical characteristics and thermal responses of PG-yne in both monolayer and nanotube configurations, which encompass different chiralities and diameters. We conducted fully atomistic reactive molecular dynamics (MD) simulations employing the ReaxFF potential to address these aspects. Our findings reveal that Young’s modulus of PG-yne monolayers stands at approximately 51 GPa at room temperature. In contrast, for the studied nanotubes, regardless of their chirality, it hovers around 45 GPa. Furthermore, our observations indicate that PG-yne-based systems feature an extensive and relatively flat plastic region before reaching the point of total fracture, irrespective of their topology. Regarding their thermal properties, we identified a melting point at approximately 3600 K, accompanied by a phase transition around 1100 K.https://www.mdpi.com/2311-5629/9/4/110molecular dynamicsmechanical propertiesthermal propertiesReaxFFpentagraphynes |
| spellingShingle | José Moreira de Sousa Wjefferson Henrique da Silva Brandão Weverson Lucas Aguiar Paula Silva Luiz Antônio Ribeiro Júnior Douglas Soares Galvão Marcelo Lopes Pereira Júnior Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics C molecular dynamics mechanical properties thermal properties ReaxFF pentagraphynes |
| title | Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics |
| title_full | Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics |
| title_fullStr | Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics |
| title_full_unstemmed | Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics |
| title_short | Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics |
| title_sort | nanomechanical behavior of pentagraphyne based single layer and nanotubes through reactive classical molecular dynamics |
| topic | molecular dynamics mechanical properties thermal properties ReaxFF pentagraphynes |
| url | https://www.mdpi.com/2311-5629/9/4/110 |
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