Thermal Disorder in Finite-Length Carbon Nanowire
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Thermal Disorder in Finite-Length Carbon Nanowire
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| Автор |
Wong, C. H.
Buntov, E. A. Yip, W. S. To, S. Guseva, M. B. Zatsepin, A. F. |
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| Тематика |
CARBON NANOWIRE
MONTE CARLO SIMULATION PHASE TRANSITION CARBON NANOWIRE CARBON AB INITIO CALCULATION ARTICLE CHEMISORPTION HEATING HIGH TEMPERATURE LOW TEMPERATURE MONTE CARLO METHOD PHASE TRANSITION TRANSITION TEMPERATURE CHEMISTRY COLD COMPUTER SIMULATION CARBON COLD TEMPERATURE COMPUTER SIMULATION NANOWIRES TRANSITION TEMPERATURE |
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| Описание |
Enhancement in chemisorption is one of the active research areas in carbon materials. To remedy the thermally degraded chemisorption occurring at high temperatures, we report a comprehensive study of kink structures in free-standing monoatomic carbon nanowires upon heating. Our Monte Carlo simulation considers multi-monoatomic carbon chains laterally interacting by van der Waals forces. Our study reveals that carbon nanowires maintain their linearity regardless of chain length at low temperatures, but this is not the case at high temperatures. Disordered kink structure is observed in short carbon chains, especially above the Peierls transition temperature. A severe kink structure may increase the possibility of attaching negatively charged atoms, thereby contributing to the development of next-generation materials for chemisorption at high temperatures. We have also provided an important indication that any physical property of the finite-length carbon chain predicted by ab initio calculation should reconsider the atomic rearrangement due to thermal instability at high temperatures. © 2023 by the authors.
4.38; Ministry of Education and Science of the Russian Federation, Minobrnauka; Hong Kong Polytechnic University, PolyU: P0036837 This project was funded by the Ministry of Science and Higher Education of the Russian Federation for support (Ural Federal University Program of Development within the Priority-2030 Program, project. 4.38) and The Hong Kong Polytechnic University (Start-up Fund for RAPs under the Strategic Hiring Scheme (Project number: P0036837). The APC was funded by The Hong Kong Polytechnic University (Start-up Fund for RAPs under the Strategic Hiring Scheme (Project number: P0036837). E.A.B. and A.F.Z. thank the Ministry of Science and Higher Education of the Russian Federation for support (Ural Federal University Program of Development within the Priority-2030 Program). W.S.Y. thanks The Hong Kong Polytechnic University. C.H.W thanks Research Institute for Advanced Manufacturing, The Hong Kong Polytechnic University. |
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| Дата |
2024-04-05T16:22:12Z
2024-04-05T16:22:12Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Wong, CH, Buntov, EA, Yip, WS, To, S, Guseva, MB & Zatsepin, AF 2023, 'Thermal Disorder in Finite-Length Carbon Nanowire', International Journal of Molecular Sciences, Том. 24, № 9, 8149. https://doi.org/10.3390/ijms24098149
Wong, C. H., Buntov, E. A., Yip, W. S., To, S., Guseva, M. B., & Zatsepin, A. F. (2023). Thermal Disorder in Finite-Length Carbon Nanowire. International Journal of Molecular Sciences, 24(9), [8149]. https://doi.org/10.3390/ijms24098149 1661-6596 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85159270889&doi=10.3390%2fijms24098149&partnerID=40&md5=5dacea5dbbfefe01604d7c79e582c946 https://www.mdpi.com/1422-0067/24/9/8149/pdf?version=1683020346 http://elar.urfu.ru/handle/10995/130482 10.3390/ijms24098149 85159270889 000987555900001 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
International Journal of Molecular Sciences
International Journal of Molecular Sciences |
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