Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes
Phenine nanotubes (PNTs) have recently been synthesized as a promising new one-dimensional material for high-performance electronics. The periodically distributed vacancy defects in PNTs result in novel semiconducting properties, but may also compromise their mechanical properties. However, the role...
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MDPI AG
2023-06-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/16/13/4706 |
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| author | Yanjun Liu Ruijie Wang Liya Wang Jun Xia Chengyuan Wang Chun Tang |
| author_facet | Yanjun Liu Ruijie Wang Liya Wang Jun Xia Chengyuan Wang Chun Tang |
| author_sort | Yanjun Liu |
| collection | DOAJ |
| description | Phenine nanotubes (PNTs) have recently been synthesized as a promising new one-dimensional material for high-performance electronics. The periodically distributed vacancy defects in PNTs result in novel semiconducting properties, but may also compromise their mechanical properties. However, the role of these defects in modifying the structural and mechanical properties is not yet well understood. To address this, we conducted systematic molecular dynamics simulations investigating the structural evolution and mechanical responses of PNTs under various conditions. Our results demonstrated that the twisting of linear carbon chains in both armchair and zigzag PNTs led to interesting structural transitions, which were sensitive to chiralities and diameters. Additionally, when subjected to tensile and compressive loading, PNTs’ cross-sectional geometry and untwisting of linear carbon chains resulted in distinct mechanical properties compared to carbon nanotubes. Our findings provide comprehensive insights into the fundamental properties of these new structures while uncovering a new mechanism for modifying the mechanical properties of one-dimensional nanostructures through the twisting–untwisting of linear carbon chains. |
| first_indexed | 2024-03-11T01:36:19Z |
| format | Article |
| id | doaj.art-9505bf86ee3044a393314de9ef9e4fc3 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-11T01:36:19Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-9505bf86ee3044a393314de9ef9e4fc32023-11-18T16:58:39ZengMDPI AGMaterials1996-19442023-06-011613470610.3390/ma16134706Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine NanotubesYanjun Liu0Ruijie Wang1Liya Wang2Jun Xia3Chengyuan Wang4Chun Tang5Faculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, ChinaFaculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, ChinaFaculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, ChinaFaculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, ChinaZienkiewicz Centre for Computational Engineering, Faculty of Science and Engineering, Bay Campus, Swansea University, Swansea SA1 8EN, Wales, UKFaculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang 212013, ChinaPhenine nanotubes (PNTs) have recently been synthesized as a promising new one-dimensional material for high-performance electronics. The periodically distributed vacancy defects in PNTs result in novel semiconducting properties, but may also compromise their mechanical properties. However, the role of these defects in modifying the structural and mechanical properties is not yet well understood. To address this, we conducted systematic molecular dynamics simulations investigating the structural evolution and mechanical responses of PNTs under various conditions. Our results demonstrated that the twisting of linear carbon chains in both armchair and zigzag PNTs led to interesting structural transitions, which were sensitive to chiralities and diameters. Additionally, when subjected to tensile and compressive loading, PNTs’ cross-sectional geometry and untwisting of linear carbon chains resulted in distinct mechanical properties compared to carbon nanotubes. Our findings provide comprehensive insights into the fundamental properties of these new structures while uncovering a new mechanism for modifying the mechanical properties of one-dimensional nanostructures through the twisting–untwisting of linear carbon chains.https://www.mdpi.com/1996-1944/16/13/4706phenine nanotubesmechanical propertiesmolecular dynamicsbond twisting |
| spellingShingle | Yanjun Liu Ruijie Wang Liya Wang Jun Xia Chengyuan Wang Chun Tang Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes Materials phenine nanotubes mechanical properties molecular dynamics bond twisting |
| title | Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes |
| title_full | Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes |
| title_fullStr | Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes |
| title_full_unstemmed | Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes |
| title_short | Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes |
| title_sort | size and chirality dependent structural and mechanical properties of single walled phenine nanotubes |
| topic | phenine nanotubes mechanical properties molecular dynamics bond twisting |
| url | https://www.mdpi.com/1996-1944/16/13/4706 |
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