Wong, C.H.; Buntov, E.A.; Yip, W.S.; To, S.; Guseva, M.B.; Zatsepin, A.F. Thermal Disorder in Finite-Length Carbon Nanowire. Int. J. Mol. Sci.2023, 24, 8149.
Wong, C.H.; Buntov, E.A.; Yip, W.S.; To, S.; Guseva, M.B.; Zatsepin, A.F. Thermal Disorder in Finite-Length Carbon Nanowire. Int. J. Mol. Sci. 2023, 24, 8149.
Wong, C.H.; Buntov, E.A.; Yip, W.S.; To, S.; Guseva, M.B.; Zatsepin, A.F. Thermal Disorder in Finite-Length Carbon Nanowire. Int. J. Mol. Sci.2023, 24, 8149.
Wong, C.H.; Buntov, E.A.; Yip, W.S.; To, S.; Guseva, M.B.; Zatsepin, A.F. Thermal Disorder in Finite-Length Carbon Nanowire. Int. J. Mol. Sci. 2023, 24, 8149.
Abstract
Enhancement in chemisorption is one of the active research areas in carbon materials. To remedy the thermally degraded chemisorption 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 interacted by the Van der Waals force. Our study reveals that the 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 the short carbon chains, especially above the Peierls transition temperature. The severe kink structure might 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 inspection that any physical property of the finite-length carbon chain predicted by ab-initio calculation should reconsider the atomic rearrangement due to the thermal instability at high temperatures.
Keywords
Carbon nanowire; phase transition; Monte Carlo simulation
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
