碳纳米管结构的模拟计算

Computer simulation on structures of carbon nanotubes

碳纳米管具有着奇异的物理和化学性质,这与其几何结构是密切相关的.为了生动形象地揭示其结构,用分子静力学方法对碳纳米管结构进行了模拟计算.首先从二维石墨片晶体坐标出发,通过坐标变换,得到碳纳米管上碳原子的三维坐标.在此基础上给出了扶手椅型、锯齿型和螺旋型三种单壁碳纳米管的三维立体结构.利用单壁碳纳米管的模拟结果,对多壁碳纳米管和管束的构型进行了组合模拟.模拟效果形象、逼真,为碳纳米管的性能和应用的模拟计算提供了必要的基础.

Unique physical and chemical properties correlate of CNTs with their geometric structures. In order to reveal their structures, structures of three kind of single-walled carbon nanotubes （SWNTs） were computed with molecular statics. Firstly, coordinates of two-dimensional graphics can be transformed into three-dimensional coordiantes of carbon atoms in SWNTs by coordinate translation. Secondly, by using the three-dimensional graphics, armchair, zigzag and chiral CNTs were simulated. With results of these simulations of SWNTs, multi-walled carbon nanotubes （MWNTs） and tube bundle structures were also simulated. These simulation results have good visual effects and provide essential foundations for virtual computation of Carbon Nanotubes＇ characteristic and its application.