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

作　　者：张亚萍 凌翠翠 李桂霞 朱海丰 张梦禹 

机构地区：[1]College of Science, China University of Petroleum [2]State Key Laboratory of Heavy Oil Processing, China University of Petroleum [3]Science and Information Science College, Qingdao Agricultural University

出　　处：《Chinese Physics B》2015年第4期322-327,共6页中国物理B（英文版）

基　　金：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 for the Central Universities,China(Grant Nos.12CX04087A and 14CX02018A);the Qingdao Science and Technology Program,China(Grant No.14-2-4-27-jch)

摘　　要：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.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.

关 键 词：carbon nanotube radial collapse molecular dynamics DEFECT 

分 类 号：O561[理学—原子与分子物理]