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.
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- 選取 m=n=3,4,5,6,7,8,10 等結構的 armchair型碳管,采用 AM1 方法對最高已占據分子軌道 HOMO和最低空余軌道LUMO能級以及其能量進(jìn)行系統計算和分析,其結果與實(shí)驗結果一致。
