分子动力学模拟单壁碳纳米管的轴向焊接(英文)

Molecular Dynamic Simulation of Welding Process Between Two Single-Walled Carbon Nanotubes in Axial Direction

采用紧束缚分子动力学方法模拟了两个不同口径的单壁碳纳米管的轴向焊接过程。发现焊接过程会形成一些新的C-C键,但这些键的形成并不是瞬间、同时完成的,小口径的单壁碳纳米管会围绕一个最先形成的C-C键以与两管轴平行的一条直线为轴旋转;同时通过模拟还首次发现这些新形成的C-C键在焊接过程中会促使两个单壁碳管在径向上产生一个明显的约为0.317nm的位移。从最终结构可以看出两个单壁碳管的部分碳原子在管的一侧会形成一个良好线性关系。焊接过程中发生的这些现象可能影响最终结构的物理、电学性能。

The welding process between two single-walled carbon nanotubes （SWCNTs） with different radiuses in axial direction was investigated by using the tight-binding molecular dynamics （TBMD） method. It is found that the new C - C bond between two SWCNTs is not formed synchronously and instantaneously, and the smaller SWCNT is rolling around the first formed C- C bond in the whole welding process. Simultaneously, the formation of these new bonds will drag the smaller tube moving in radial direction, and causes a relative displacement about 0. 317 nm between two SWCNTs in radial direction which is found for first time in the welding process. In the ultimate structure, a good linear relationship can be found existing in some carbon atoms of the two tubes, and the line is parallel to the axis of the two SWCNTs. These phenomena should cause interest and attention for the potential influence on electronic properties of the ultimate structure.