布基管电子结构的紧束缚研究

描述了以（ｎ１，ｎ２）标记的各种布基管的几何结构，采用经验的原子轨道线性组合（ＬＣＡＯ）的方法研究了具有不同直径和旋转度的布基管的能带结构，在此基础上计算了它们的能态密度，结果表明，它们的电子结构不仅与石墨存在较大差别，而且相互之间差异也很大，通过紧束缚近似下对层状石墨Ｐｚ轨道的分析，并考虑到边界条件的限制，得到了关于布基管电子结构的一般规则。

Tight-binding study on electronic structure of Buckytubes

Stucture of Buckytubes was described by considering them to be formed by rolling up a graphite sheet. Under the tight-binding approximation scheme, the boundary condition is an important factor to determine the electronic properties of various Buckytubes. The empirical linear combination of atomic orbitals (LCAO) method was used to study their band structure and density of states (DOS). Our results show that their properties not only differ from graphite but also vary according to the diameter and the helicity of tubules. Finally, a rule for the electronic properties of Buckytubes was gained.