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利用离散变分 Xα(DV Xα)方法计算了不同大小TiO2 团簇模型的电子能级 ,并与实验结果进行了比较 ;给出了不同团簇的计算结果 ,并据此分析了各团簇的电子结构特征 .结果显示 :随着团簇增大 ,其电子能级的计算结果向能带理论的计算结果接近 ,而小团簇模型则更适合于研究原子之间的键合性质 .
The electron energy levels of TiO2 clusters with different sizes were calculated by the discrete variational Xα (DV Xα) method and compared with the experimental results. The calculated results of different clusters were given. The results show that as the cluster increases, the calculation results of the electron energy level are close to those of the band theory, while the small cluster model is more suitable for studying the bonding properties between atoms.