碳纳米管-硅纳米线复合结构的形成和热稳定性

通过分子动力学方法模拟了在碳纳米管内填充一定数目的半导体元素硅形成碳纳米管-硅纳米线复合结构的过程，并采用Lindemann指数研究了这种复合结构的热稳定性．计算结果表明，当考虑碳纳米管和硅纳米线轴向方向的周期性边界条件之后，在C（13,0）和C （14,0）碳纳米管内能够形成亚稳结构的硅纳米线Si₁₆NW和Si₂₀NW，从而获得一种碳纳米管-硅纳米线的新型复合结构．通过计算这种复合结构的Lindemann指数，可以看到由于碳纳米管的保护作用，碳纳米管包裹的硅纳 关键词： 复合结构 纳米线 碳纳米管 分子动力学

Formation and thermal stability of compound stucture of carbon nanotube and silicon nanowire

We have studied the formation process of carbon nanotube-silicon nanowire compound structures by using empirical molecular dynamics method and their thermal stability by empolying Lindemann index, Our results show that, in some cases, liquid Si encapsulated in C(13,0) and C(14,0) carbon nanotubes can crystallize into nanowires composed of linked Si_(16) and Si_(20) fulhnce cages, respectively. The Si nanowire inside the carbon nanotube has higher melting temperature then the Si nanowire in free space. By calculating interaction potential energy between SiNW clusters and carbon nanotubes with different diameters, we have found that the radial stress on Si_(2O) NW induced by the carbon nanotube can increase melting temperature of Si_(20) NW. For Si_(20) NW under free boundary condition, this radial stress can be released by the deformation of Si_(20) NW which results in decrease of the melting temperature of Si_(20) NW cluster.