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利用分子动力学模拟方法,研究了单壁碳纳米管与Au电极的高温熔接.模拟结果表明,用端口吸附了Au团簇的碳纳米管在高温下能很好地与Au电极熔接.首先将Au团簇放置于碳纳米管开口处进行高温退火,退火温度在1100K左右,Au团簇部分Au原子进入碳纳米管管内,吸入碳纳米管中的Au原子形成壳层螺旋结构的Au纳米线,管外Au团簇呈无定形结构.然后将吸附了Au团簇的碳纳米管与Au电极进行熔接,高温退火后,碳纳米管与Au电极表面之间形成了稳固的熔接,熔接最佳温度在800K左右.
The molecular dynamics simulations were used to study the high temperature fusion of single-walled carbon nanotubes and Au electrodes. The simulation results show that the carbon nanotubes with Au clusters adsorbed on the ports can be well fused with the Au electrodes at high temperature The Au clusters are placed at the opening of the carbon nanotubes and annealed at a temperature of about 1100K. Au atoms in the Au clusters enter into the carbon nanotubes, and the Au atoms in the carbon nanotubes are inhaled to form Au nanowires with a spiral shell structure. The Au clusters outside the tube are in an amorphous structure, and then the Au clusters adsorbed on the Au clusters are fused with the Au electrode. After annealing at high temperature, a stable fusion is formed between the surfaces of the carbon nanotubes and the Au electrode. About 800K.