Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy gap of a series of dimension-variational single wall carbon nanotubes m=n=3,4,5,6,7,8,10 were computed.
英
美
- 选取 m=n=3,4,5,6,7,8,10 等结构的 armchair型碳管,采用 AM1 方法对最高已占据分子轨道 HOMO和最低空余轨道LUMO能级以及其能量进行系统计算和分析,其结果与实验结果一致。
