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Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes

Yanjun Liu, Ruijie Wang, Liya Wang, Jun Xia, Chengyuan Wang Orcid Logo, Chun Tang Orcid Logo

Materials, Volume: 16, Issue: 13, Start page: 4706

Swansea University Author: Chengyuan Wang Orcid Logo

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DOI (Published version): 10.3390/ma16134706

Abstract

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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Published in: Materials
ISSN: 1996-1944
Published: MDPI AG
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URI: https://cronfa.swan.ac.uk/Record/cronfa63932
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spelling v2 63932 2023-07-24 Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes fdea93ab99f51d0b3921d3601876c1e5 0000-0002-1001-2537 Chengyuan Wang Chengyuan Wang true false 2023-07-24 MECH 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. Journal Article Materials 16 13 4706 MDPI AG 1996-1944 Phenine nanotubes, mechanical properties, molecular dynamics, bond twisting 0 0 0 0001-01-01 10.3390/ma16134706 http://dx.doi.org/10.3390/ma16134706 COLLEGE NANME Mechanical Engineering COLLEGE CODE MECH Swansea University This work was supported by the National Natural Science Foundation of China (Grant Nos. 12072134, 12102151), NJ2022002 (INMD-2022M03), and the Jiangsu Province Postdoctoral Foundation (Grant No. 2021K113B). 2023-08-22T11:15:53.3852112 2023-07-24T09:32:49.5225044 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Yanjun Liu 1 Ruijie Wang 2 Liya Wang 3 Jun Xia 4 Chengyuan Wang 0000-0002-1001-2537 5 Chun Tang 0000-0002-7767-2126 6 63932__28161__61d9b894b88149df8e5b43c2285a31d2.pdf 63932.pdf 2023-07-24T09:35:42.6704175 Output 5915206 application/pdf Version of Record true © The Author(s) 2023. Licensee MDPI, Basel, Switzerland. Distributed under the terms of a Creative Commons Attribution 4.0 License (CC BY 4.0). true eng https://creativecommons.org/licenses/by/4.0/
title Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes
spellingShingle Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes
Chengyuan Wang
title_short 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_sort Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes
author_id_str_mv fdea93ab99f51d0b3921d3601876c1e5
author_id_fullname_str_mv fdea93ab99f51d0b3921d3601876c1e5_***_Chengyuan Wang
author Chengyuan Wang
author2 Yanjun Liu
Ruijie Wang
Liya Wang
Jun Xia
Chengyuan Wang
Chun Tang
format Journal article
container_title Materials
container_volume 16
container_issue 13
container_start_page 4706
institution Swansea University
issn 1996-1944
doi_str_mv 10.3390/ma16134706
publisher MDPI AG
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
url http://dx.doi.org/10.3390/ma16134706
document_store_str 1
active_str 0
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.
published_date 0001-01-01T11:15:54Z
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score 11.035655

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