Low dimensional sp3 carbon nanostructures have attracted increasing attention recently, due to their unique properties and appealing applications. Based on in silico studies, this work exploits the impacts from functional groups on the tensile properties of carbon nanothreads (NTH)–a new sp3 carbon nanostructure. It is found that functional groups will alter the local bond configuration and induce initial stress concentration, which signifi-cantly reduces the fracture strain/strength of NTH. Different functional types lead to different local bond re-configurations, and introduce different impacts on NTH. Further studies reveal that the tensile properties de-creases generally when the content of functional groups increases. However, some NTHs with higher content of functional groups exhibit higher fracture strain/strength than their counterparts with lower percentage. Such observations are attributed to the synergetic effects from the sample length, self-oscillation, and distribution of functional groups. Simulations show that the tensile behaviour of NTH with the same functional percentage differs when the distribution pattern varies. Overall, ethyl groups are found to induce larger degradation on the tensile properties of NTH than methyl and phenyl groups. This study provides a comprehensive understanding of the influence from functional groups, which should be beneficial to the engineering applications of NTH.

Haifei Zhan;Jing Shang;Chaofeng Lü;Yuantong Gu

Department of Civil Engineering, Zhejiang University, Hangzhou, 310058, PR China;School of Mechanical, Medical and Process Engineering, Queensland University of Technology (QUT), Brisbane, QLD, 4001, Australia;Center for Materials Science, Queensland University of Technology (QUT), Brisbane, QLD, 4001, Australia

纳米材料科学（英文版）

[1]Haifei Zhan;Jing Shang;Chaofeng Lü;Yuantong Gu-.Tensile properties of functionalized carbon nanothreads)[J].纳米材料科学（英文版）,2022(03):220-226

nanothreads,NTH,NTHs

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