本文用第一性原理中的Hartree-Fock近似方法对单壁碳纳米管的电子结构进行了计算：首先计算了其能带结构，得出单壁碳纳米管中约有1/3的C（n，0）管呈现金属性导电性，另外2/3的C（n,0）管为带隙约1eV的半导体管；然后计算了一些C（n，0）管在轴向形变下电子结构的变化，得出单壁C（n,0）管的带隙随形变呈z字形变化，其中伴随有半导体和导体之间的相互转化；最后计算了碳纳米管的电子结构对杨氏模量的影响，计算说明杨氏模量Y的大小不仅与其几何结构（管径、管型）有关，也与其电子结构（金属性、非金属性）有关。%The electronic structures of single-walled C nanotubes are studied by the ab-initio package CRYSTAL-03. Firstly, the band structures of C(n, 0) single wall nanotubes are calculated. It is found that one third of the C(n, 0) nanotubes are metallic, the other two thirds are semiconductor with about 1eV band gap. Then, the changes of someC (n, 0) tubes’ electronic structure under axial strain are studied. The Z type changes of band gap with the strain and transform between conductor and semiconductor are found in theC (n, 0) SWCNTs. Finally, the young’s modulus of C nanotube is calculated, the young’s modulus depend on not only geometric structure but also electronic structure.
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