【摘要】 通过分子动力学的方法研究了碳纳米管填充一定数量的铜纳米粒子形成碳纳米管-铜纳米线(CNT/CuNW)复合结构的过程.通过构象演变和体系能量的变化,可以将整个的铜粒子填充碳纳米管的过程中可分为三个过程:构象调整,填充吸附和构象稳定.对比分析高温下包裹和填充形成CNT/CuNW复合结构的变化,可以看出填充形成的CNT/CuNW的稳定性比包裹形成的CNT/CuNW的稳定性要好.通过径对径向分布函数的分析,可以进一步确定,在填充形成的复合结构的熔点要比包裹形成的CNT/CuNW的高,这主要归因于碳纳米管高的热稳定性.更多还原

【Abstract】 Molecular dynamics simulations are used to study the processes of the Cu nanowire(CuNW) filling into the single wall carbon nanotubes(CNT).According to the formation of the configuration and the total energies of the systems,we find that the filling process can be divided into three parts:conformational adjustment,filling and adsorption,stable conformation.From the structure of CNT/CuNW, we find the thermostability of CNT/CuNW through the CuNW filling onto CNT is better than that of CNT/CuNW through the self-scrolling CNT onto CuNW at the high temperature.By calculating the radial distribution function of CuNW,we have found that the melting temperature of CuNW is increased because the higher thermostability of CNT.更多还原