在密度泛函理论基础上,采用从头算自洽场晶体轨道方法,研究了C36填充锯齿型单壁碳纳米管的一维豆荚复合结构.主要探讨C36的填充对碳管的几何构型和能带结构的影响.结果表明,C36的引入确实能改变碳管的电子性质,碳管的直径对豆荚的结构和电子性质起主要作用. Based on the density functional theory (DFT), one-dimensional pod composite structures of C36-filled zigzag single-walled carbon nanotubes (CNTs) were studied by using ab initio field-based orbital method. The effects of C36 filling on CNTs geometry and energy Band structure.The results show that the introduction of C36 can indeed change the electronic properties of carbon nanotubes, carbon nanotubes diameter of the pod structure and electronic properties play a major role.