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Prediction of the Frontier Electronic States in a Finite Single-wall Carbon Nanotube |
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| Authors: | JIA Gui-Xiao LIU Li QIAO Xi-Yuan ZHANG Yong-Fan LI Jun-Qian |
| Affiliation: | 1. School of Materials and Metallurgy, lnner Mongolia University of Science and Technology, Baotou 014010, China 2. Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China 3. Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China／State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China |
| Abstract: | 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. |
| Keywords: | shorter vector principle carbon nanotubes wave function energy gap |
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