Abstract
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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