Research on Thermal-Deformation of Carbon Nanotubeat High Temperature
Yao Zhenhua,Zhu Changchun,Cheng Min,Liu Junhua
(School of Electronics and Information Engineering,Xi'an Jiaotong Unviersity,Xi'an 710049,China)

Abstract: The structure of singlewall carbonnanotube (SWCNT) at high temperature is simulated by using molecular dynamics (MD). The MD simulation was carried out on an armchaired SWCNT which is 1.35 nm in diameter and 2.34 nm in length. The results show that the diameter of SWCNT at open end is slightly larger than that at body partly due to energy relaxations.The carbon atoms deviate original lattice location when the temperature is rised. It can be seen that the structure of SWCNT is steady below 3 000 K.
Keywords: carbon nanotube;molecular dynamics;thermal deformation