单壁碳纳米管端口连接过程的计算模拟

Simulation Calculation for SWNT's Ports Junctions Process

利用紧束缚分子动力学模拟方法,模拟计算了(4,0)型单壁碳纳米管构成的"V"型结构在不同温度下端口连接的过程.计算结果表明,对于端口不固定的V型结构,在确定的温度以上,2根碳管将实现接口处的平滑连接而最终演变成长直的完美单管,接口的痕迹和历史可以完全消除,这可能是产生长直单壁管的一种方式.

We have simulated the junctions of V-shaped carbon nanotube by tight - binding approximation with molecular dynamics （TBMDs）. The simulation results imply that with a proper temperature, two nanotubes will connect together to form a long straight nanotube if motions of all atoms are without constraint. If atoms on the far ends of two nanotubes are fixed, the junction of two nanotubes will not he implemented.