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

Chinese Physics B 2015年第4期24卷 322-327页

作者：张亚萍凌翠翠李桂霞朱海丰张梦禹 College of Science China University of Petroleum State Key Laboratory of Heavy Oil Processing China University of Petroleum Science and Information Science College Qingdao Agricultural University

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

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Influence of filling atoms on radial collapse and elasticity of carbon nanotubes under hydrostatic pressure

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Science Bulletin 2015年第17期60卷 1509-1516页

作者： Zhi-De Han Cui-Cui Ling Qi-Kai Guo Hai-Peng Lu Hong-Guang Sui Jiao-Jian Yin Long-Jiang Deng College of Science China University of Petroleum National Engineering Research Center of Electromagnetic Radiation Control Materials University of Electronic Science and Technology of China State Key Laboratory of Heavy Oil Processing China University of Petroleum

Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar) and silicon(Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT's radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc.

关键词： Carbon nanotubes Filling radial collapse Hydrostatic pressure

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