单壁碳纳米管的分子轨道模拟研究

Study on Molecular Orbital Energy Levels of Single-wall Carbon Nanotubes

根据简单Hückel分子轨道理论[1],利用群论约化理论[2]以及差分方程方法[3],对(3,0)单壁碳纳米管分子,以及对其加上5种不同的端基的碳纳米管分子的轨道能级进行了计算,并计算了其平均单电子能量与前线轨道能隙[4],对其稳定性进行了分析。通过对(3,0)单壁碳纳米管模型分子的轨道能级计算与稳定性分析,期望能够为其实验应用提供一定的参考。

In this paper,according to the HOckel Molecular Orbital Method, we apply the reducible principle of group theory and the difference equation to calculate the molecul-ar orbital levels of the （3,0） singe-wall carbon nanotube without terminal group and the （3,0） singe-wall carbon ha-no- tube with five different terminal groups. Moreover, we calculate the average single electron energy and the frontier orbital energy gap. Last, we analyze the stability of these carbon tubes. We expect that we can provide some clew for its application experimentally from this work.