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

• 作 者: 贾桂霄 刘丽 乔喜元 章永凡 李俊篯
• 机 构: School of Materials and Metallurgy, Inner Mongolia University of Science and Technology,Department o
• 出 处: 结构化学
• 发表日期: 2012年02期
• 关键词: Frontier Prediction zigzag topological nanotubes nanotube symmetry periodicity s

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.

The theoretical model is summarized in 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 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.