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采用分子动力学模拟方法,研究了填充在(8,8)单壁碳纳米管内的Au纳米线的结构和热稳定性.研究表明,经高温退火至室温,Au在碳纳米管内能生成多样而稳定的结构上明显区别于自由状态Au纳米线的壳层螺旋结构Au纳米线,其螺旋结构会随着温度的变化而转变.束缚在碳纳米管内的壳层螺旋结构Au纳米线有非常好的热稳定性,稳定温度高于块体Au晶体的熔化温度.
The structure and thermal stability of Au nanowires filled in (8,8) single-walled carbon nanotubes were investigated by molecular dynamics simulation. The results show that Au anneals to room temperature, The stable structure is obviously different from that of Au helix Au nanowires in the free-state Au nanowire, whose helical structure will change with the change of temperature. The helical structure Au nanowire bound in the shell has very good Thermal stability, stable temperature is higher than the melting temperature of bulk Au crystal.