TY - JOUR

T1 - Thermal Disorder in Finite-Length Carbon Nanowire

AU - Wong, C. H.

AU - Buntov, E. A.

AU - Yip, W. S.

AU - To, S.

AU - Guseva, M. B.

AU - Zatsepin, A. F.

N1 - 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.

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000987555900001

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85159270889

U2 - 10.3390/ijms24098149

DO - 10.3390/ijms24098149

M3 - Article

VL - 24

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

SN - 1661-6596

IS - 9

M1 - 8149

ER -