Prediction of the Frontier Electronic States in a Finite Single-wall Carbon Nanotube

• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 单壁碳纳米管 电子态 预测 第一原理计算 拓扑结构 原型系统 波函数 模型
• 年，卷（期）: 2012,（2）
• 页码范围: 223-234
• 页数: 12页
• 分类号: O413.1|TB383
• 语种: 英文

摘要

A theoretical model is summarized into the shorter vector principle. It is used to predict the topological structure of wave function and the oscillation rule of energy gap in various types of finite carbon nanotubes （CNTs）. The theoretical model indicates that the characteristics of the electronic states only depend on the nanotube size and its symmetry along the shorter vector direction. In this direction, the wave functions of the original 3m （or 3m/2） periodicity are also suitable for armchair, chiral and zigzag finite CNTs with the C2 （Cs）, C1 and Cn point groups, respectively. Energy gaps present the oscillation with 3m （or 3m/2） or odd-even n. The first principle calculations for some prototype systems are performed. The results are consistent with the theoretical model.