碳纳米管高温热形变的研究

Research on Thermal Deformation of Carbon Nanotube at High Temperature

使用分子动力学方法对单壁碳纳米管高温下的结构进行了计算机模拟 .对直径为 1.35nm、长度为 2 .34nm、拓扑结构为扶手椅形式 (10× 10 )的单壁碳纳米管进行了分子动力学模拟 ,模拟结果表明 ,碳纳米管开头端由于能量弛豫过程 ,直径比内部略大 ,在温度逐渐升高之后 ,构成纳米管的碳原子逐渐偏离晶格位置 ,碳纳米管至少在 30 0 0K之下结构是稳定的 .

The structure of single wall carbon nanotube (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.