扶手椅型单壁碳纳米管的结构和稳定性

用AM1和PM3两种方法对相同长度不同直径以及相同直径不同长度的扶手椅型单壁碳纳米管进行了优化, 并对AM1方法优化所得到的碳纳米管的几何结构进行了振动频率分析和p轨道轴矢量(POAV)分析, 发现了其热力学稳定性随碳纳米管直径和长度的变化规律, 讨论了各碳纳米管的张力、碳原子的杂化状态和共轭程度随碳纳米管直径的变化关系, 并与苯和C60做了比较。

Structure and Stability of Armchair Single-walled Carbon Nanotubes

The armchair single-walled carbon nanotubes with different lengths and diameters were optimized by AM1 and PM3 semi-empirical methods. We found that short carbon nanotubes with large diameter are more thermodynamically stable than long nanotubes with small diameter. POAV analyses of carbon nanotubes with the same length illustrated that nanotube of larger diameter has less strain force and a stronger p system. The degree of the conjugated p system of the carbon nanotubes is compared with that of benzene and C60.