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本文采用分子动力学模拟方法研究了扶手型碳纳米管包裹Ni纳米线的复合结构,主要讨论内部Ni纳米线的螺旋度和热稳定性.结果表明,Ni纳米线为多壳层螺旋结构,各壳层是由多条Ni原子链螺旋而成,不同层的螺旋度不同,内层的螺旋度明显大于外层.当每层的Ni原子链条数为3的整数倍时,其螺旋度最大.Ni纳米线的螺旋度与碳纳米管的管径相关,各层螺旋度的大小随管径的增加有明显的周期性变化.碳纳米管对Ni纳米线有很好的保护作用,即使是高温对Ni纳米线的结构及螺旋度也影响很小.
In this paper, the complex structure of hand-held carbon nanotubes wrapped Ni nanowires was investigated by molecular dynamics simulation, mainly discussing the helicity and thermal stability of the Ni nanowires. The results show that the Ni nanowires are multi-shell helical structures, The shell is made up of helical chains of Ni atoms with different degrees of helicity, and the helicity of the inner layer is obviously larger than that of the outer layer. When the number of Ni atoms in each layer is an integral multiple of 3, the helicity is the largest. The degree of helicity of Ni nanowires is related to the diameter of carbon nanotubes, and the degree of helicity of each layer changes obviously with the increase of tube diameter. Carbon nanotubes have a good protective effect on Ni nanowires, even at high temperature The structure and helicity of Ni nanowires also have little effect.