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- W4366257130 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." @default.
- W4366257130 created "2023-04-20" @default.
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- W4366257130 date "2023-04-18" @default.
- W4366257130 modified "2023-09-30" @default.
- W4366257130 title "Thermal Disorder in Finite-Length Carbon Nanowire" @default.
- W4366257130 doi "https://doi.org/10.20944/preprints202304.0460.v1" @default.
- W4366257130 hasPublicationYear "2023" @default.
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