Journal
RESULTS IN PHYSICS
Volume 34, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.rinp.2022.105311
Keywords
Carbyne chain; Carbyne ring; Thermal properties
Funding
- National Natural Science Foundation of China [51832011, 91833302]
- Featured Innovation Project of Guangdong Education Department [2018KTSCX150]
- Scientific Research Fund of Natural Sci-ence Foundation of Guangdong University of Petrochemical Technology [2018rc46]
- State Key Laboratory of Optoelectronic Materials and Technologies
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In this study, the thermal properties of carbyne nanostructures are investigated using density functional theory and atomic-bond relaxation mechanism. The results reveal that the differences in elastic and thermal properties between single and triple bonds are determined by the discrepancy in thermal expansion coefficients. Furthermore, the length and curvature effects have a significant impact on the thermal expansion coefficients of carbyne nanostructures.
Carbyne nanostructures, including carbyne chain and carbyne ring, have been triggered substantial research due to their exotic mechanical and outstanding electronic properties. In order to clarify the bond nature of carbyne nanostructures under thermal environment, the thermal properties of single and triple bonds modulated by length and curvature effects are investigated based on the density functional theory (DFT) and atomic-bond relaxation (ABR) correlation mechanism. We find that the discrepancies of elastic and thermal properties between single and triple bonds are determined by the difference of thermal expansion coefficients (TECs). Moreover, the length and curvature effects play a significant role on the TECs of carbyne nanostructures. Our results are consistent with the numerical simulations, illustrating the underlying mechanism on the thermal properties of carbyne nanostructures at the atomic-level.
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