Tensile properties of functionalized carbon nanothreads

Low dimensional sp~3 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 sp~3 carbon nanostructure. It is found that functional groups will alter the local bond configuration and induce initial stress concentration, which significantly reduces the fracture strain/strength of NTH. Different functional types lead to different local bond reconfigurations, and introduce different impacts on NTH. Further studies reveal that the tensile properties decreases 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.