单壁碳纳米管的结构与稳定性

Structure and Stability Study of Single-wall Carbon Nanotubes

基于价键电荷模型计算了碳纳米管的结合能随管径和手性角的关系.结果表明,单壁碳纳米管的结合能随着管径的增大逐渐降低,也随着手性角的增大而降低.计算结果为从能量的角度理解各类碳纳米管产生丰度提供了理论参考.

Based on a model of charges at bonds, the binding energy with respect to diameter and chiral angle of single-wall carbon nanotube have been studied. Calculated results show that binding energies decrease with the increasing of diameters and chiral angles. The result will provide useful information to undersand the generating abundance of all kinds of carbon nanotubes in energy.