单壁碳纳米扶手椅、锯齿管声子色散关系的计算

Phonon dispersion relation calculations of armchair and zigzag carbon nanotubes

引用石墨经验力常数计算碳纳米管声子色散关系时 ,必须处理由二维平面卷曲形成三维实体纳米管所引入的问题 .报道对一系列扶手椅和锯齿单壁碳纳米管计及卷曲效应的声子色散关系的计算结果 .基于实际的数值计算结果 ,以及对单壁碳纳米扶手椅、锯齿管结构的对称性分析 ,讨论了Brillouin区中心Γ点晶格振动模的分类 .

When we calculate the phonon dispersion relations by using the force constant parameters for two-dimensional (2D) graphite, it is necessary to consider the problem that a 3D nanotube is formed by a rolled 2D graphene sheet. The present paper reports results on phonon dispersion relations of armchair and zigzag carbon nanotubes calculated with the considerations to the effect of curvature. Based on the results of the calculations and the symmetry analysis of the structures of single wall armchair and zigzag carbon nanotubes, the decomposition of the vibration modes at the Gamma point is discussed.