碳纳米管熔接金电极的分子动力学模拟

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1100 K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800 K左右. 关键词： 碳纳米管 金电极 分子动力学模拟

Nanowelding of contact between carbon nanotubesand gold electrodes

We report on the results of molecular dynamics simulations of nanowelding at high temperature between the gold electrodes and single-walled carbon nanotubes (SWNTs). We find that SWNTs with gold nanoclusters absorbed on their tips can build an excellent welding contact with gold electrodes. First, gold clusters are placed on open tips of SWNTs and are annealed at 1100 K. Gold atoms enter into the SWNTs and a shell-like helical structure inside the SWNTs and an amorphous structure outside of the SWNTs. Furthermore, the SWNTs absorbed with gold cluster are then placed on surfaces of gold electrodes. After annealing at high temperature, gold atoms absorbed in the SWNTs are redistributed on the surface of the gold electrodes and form excellent welding contact with the electrodes. The best annealing temperature for welding is about 800 K.