【摘要】 利用分子动力学方法研究了碳纳米管表面硅颗粒的结构和热稳定性.发现随着温度的增加,碳纳米管表面硅颗粒结构发生了由笼状结构到帐篷状结构的变化.碳管表面的硅颗粒在熔点附近或更高的温度下,结构变得无序,并沿着碳纳米管轴向方向伸长.此外,通过对比分析碳纳米管表面硅颗粒与自由条件下硅颗粒Lindemann指数的变化,发现碳纳米管表面的硅纳米颗粒熔点要低于自由条件下硅纳米颗粒的熔点.更多还原

【Abstract】 In this paper,we have studied the structure and thermal stability of Si nanoparticles on the surfaces of carbon nanotubes by molecular dynamics simulations.We have found that,as the temperature increases,Si nanoparticles on the surfaces of carbon nanotubes undergo a structural transition from a cagelike structure to a tentlike structure.The cagelike structure destroys and becomes out of order when the temperature is higher than the melting point of Si nanoparticles.Using the Lindemann index,we have studied the melting behaviors of Si nanoparticles.The results indicate that the melting point of Si nanoparticles on the surfaces of carbon nanotubes is lower than that of the isolated Si nanoparticles’ melting point.更多还原