硅纳米颗粒在碳纳米管表面生长的分子动力学模拟

采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长，并分析了这种复合材料的基本结构.研究表明，由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率，硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜，而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒，不同于无基底条件下形成的球状纳米晶体硅结构，硅纳米颗粒沿管轴方向伸长，其结构为类似于硅晶体的无定形网络结构. 关键词： 纳米颗粒 碳纳米管 硅 分子动力学模拟

Molecular dynamics simulation of formation of silicon nanoparticles on surfaces of carbon nanotubes

In this paper, we have studied the formation of silicon nanoparticles on surfaces of carbon nanotubes by molecular dynamics simulation. We found that, due to the Si-nanotube interaction and the enormous curvatures of carbon nanotubes, Si atoms on the surface of a carbon nanotube prefer to form a three-dimensional nanoparticle rather than a thin film covering the nanotube.Small Si nanoparticles have similar atomic structures as are found in Si nanoparticles grown without any substrate.Large Si nanoparticles are elongated in the axial direction of the nanotube and have amorphous network structures of Si,different from the crystalline structure of Si nanoparticles without considering Si-nanotube interaction.