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建议了一种能量分解方案用于解释苯与Si（001）-2×1面发生[4+2]加成反应时结合能相当低这一有趣现象,并通过密度泛函簇模型计算证实,这种能量分解方案可以应用于其他的六元和五元环芳香化合物,并揭示了这些芳香化合物与Si（001）-2×1面发生[4+2]加成反应时,其结合能与芳香化合物的共振能有较强的相关性.
An energy decomposition scheme is proposed to explain the interesting binding energy of benzene and Si (001) -2 × 1 in the [4 + 2] addition reaction, which is proved by density functional cluster model. This scheme of energy decomposition can be applied to other 6-and 5-membered ring aromatic compounds and reveals that the binding energies of these aromatic compounds to [4 + 2] -addition reactions with Si (001) -2 × 1 Resonance of aromatic compounds can have a strong correlation.