Radial collapse and physical mechanism of carbon nanotube with divacancy and 5-8-5 defects

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 (P_c) of SWCNT (10, 10) while 5-8-5 defect can greatly increase P_c of SWCNT (17, 0). For example, 5-8-5 defect can make P_c 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.