单壁碳纳米管端口结构的热稳定性

利用紧束缚势分子动力学模拟方法,研究了温度在1000 K-3000 K之间单壁碳纳米管端口结构的变化趋势.计算表明,温度对整个管端口结构有重要影响,温度升高容易使理想单壁碳管端口封闭.温度在3000 K下碳管端口达到封闭,而且端口封闭导致碳管系统能量的降低.碳纳米管长度越长,端口封闭越快,且扶手型碳纳米管比锯齿型碳纳米管更容易形成端口封闭的结构.

Thermal stability of end structure of single-walled carbon nanotubes

Using tight binding molecular dynamics method, we have simulated the end structure of perfect single-walled carbon nanotubes for the temperatures from 1000 K to 3000 K. Our calculations suggest that the temperature has great effects on the end structure of the nanotubes. The increase of the temperature will make the end of perfect single-walled carbon nanotubes close more easily. The end of perfect single-walled carbon nanotubes closes at 3000 K. The process of end closing leads to the lowing of the system energy. The longer the nanotubes is, the faster the end of nanotubes closes. Moreover, the end of armchair carbon nanotubes closes easier than that of zigzag carbon nanotubes.