(AlOMe)_n(n=4,6,9)的性能对比分析

Performance Analysis of( AlOMe)_n( n =4,6,9)

采用密度泛函数理论(DFT)对(AlOMe)_n(n=4,6,9)进行结构优化,并对MAO的HOMO/LUMO及态密度进行计算。结果表明,在进行结构优化过程中(AlOMe)_9产生的能量变化最小,形成的带隙最小,从而作为笼状结构的MAO最容易被激发。不同结构的MAO态密度分布基本一致,不同的在于所产的态密度的电子能量。

The structural optimization of（ AlOMe）_n（ n =4,6,9） was carried out by using density functional theory（ DFT）. The HOMO/LUMO and density of states of MAO were calculated. The results showed that during the process of structure optimization（ AlOMe）_9,the energy change produced was the smallest and the band gap formed was the smallest. Therefore,the MAO which was the cage structure would be most easily excited. The distribution of MAO density in different structures was basically the same,the difference lied in the electronic density of state density.