Wang Guo, Li Yuxue, Huang Yuanhe
Department of Chemistry, Beijing Normal University, Beijing, 100875.
J Phys Chem B. 2005 Jun 2;109(21):10957-61. doi: 10.1021/jp050030u.
The structures and electronic properties of peanut-shaped dimers and carbon nanotubes constructed from C60 molecules are investigated using ab initio self-consistent field molecular and crystal orbital methods based on the density-functional theory. The calculations show that the formation of peanut-shaped structures without octagonal carbon rings is energetically favorable. The obtained band structures indicate that the peanut-shaped nanotube can be a semiconductor or a metal.
使用基于密度泛函理论的从头算自洽场分子和晶体轨道方法，研究了由C60分子构建的花生形二聚体和碳纳米管的结构与电子性质。计算结果表明，形成不含八角形碳环的花生形结构在能量上是有利的。所得到的能带结构表明，花生形纳米管可以是半导体或金属。
