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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 tight-binding molecular dynamics method was used to simulate the axial welding process of two single-walled carbon nanotubes with different diameters. Found that the welding process will form some of the new CC bond, but the formation of these keys is not instantaneous, at the same time, the completion of small-diameter single-walled carbon nanotubes will be formed around a CC key with two parallel to the axis of a straight line While the simulation also found for the first time that these newly formed CC bonds in the welding process will cause two single-walled carbon nanotubes in the radial direction to produce a significant displacement of about 0.317nm. It can be seen from the final structure that some carbon atoms of two single-walled carbon nanotubes will form a good linear relationship on one side of the tube. These phenomena that occur during the welding process may affect the physical and electrical properties of the final structure.