碳纳米圆环的分子动力学研究

Using molecular dynamics to study the carbon nanorings

运用分子动力学的方法,选用PCFF力场研究了实验上发现的碳纳米圆环的动力学性质,在计算结果中发现了一种特殊的纳米扭结结构,对于圆环线长为81.5nm时这种纳米扭结会均匀的分布在环状结构的内表面上。

The molecular dynamics method to be used to discovery the dynamic properties of carbon nanorings. To a large number of molecular dynamics simulations revealed that PCFF force field can give the nanotubes C-C bond a good description. A special structure of the Nanokink can be founded in the result for the circular length of 81.5nm. As time goes by the kink of the nano-structure will be evenly distributed in the inner surface of the carbon nanorings.