Radial collapse and physical mechanism of carbon nanotube with divacancy and 5-8-5 defects**Project supported by the National Natural Science Foundation of China (Grant No. 11374372), Natural Science Foundation of Shandong Province, China (Grant No. ZR2014EMQ006), the Postdoctoral Science Foundation of China (Grant No. 2014M551983), the Postdoctoral Applied Research Foundation of Qingdao City, China (Grant No. 2014), the Fundamental Research Funds

Abstract

By employing molecular mechanics and molecular dynamics simulations, we investigate the radial collapses and elasticities of different chiral single-walled carbon nanotubes (SWCNTs) with divacancy, and 5-8-5 defects. It is found that divacancy and 5-8-5 defect can reduce the collapse pressure (Pc) of SWCNT (10, 10) while 5-8-5 defect can greatly increase Pc of SWCNT (17, 0). For example, 5-8-5 defect can make Pc of SWCNT (17, 0) increase by 500%. A model is established to understand the effects of chirality, divacancy, and 5-8-5 defect on radial collapse of SWCNTs. The results are particularly of value for understanding the mechanical behavior of SWCNT with divacancy, and the 5-8-5 defect that may be considered as a filler of high loading composites.