采用含时密度泛函理论对CdnOn(1≤n≤16)团簇的吸收光谱,能隙(HOMO-LUMO)及电子性质进行了模拟分析.结果表明,当n≤3时,团簇的最低能量结构为平面结构,当4≤n≤16时,团簇的最低能量结构为三维笼状结构.随着CdnOn(1≤n≤16)团簇尺寸的增大,团簇的吸收光谱逐渐红移,表现出较强的量子尺寸效应.团簇CdnOn(3≤n≤15)的吸收峰主要集中在可见光区.团簇的对称性越高,团簇的吸收峰越集中. The absorption spectra, energy gap (HOMO-LUMO) and electronic properties of CdnOn (1≤n≤16) clusters were investigated by time-dependent density functional theory. The results show that when n≤3, The energy structure is a planar structure, and the lowest energy structure of the cluster is a three-dimensional cage structure when 4≤n≤16. As the size of CdnOn (1≤n≤16) cluster increases, the absorption spectrum of the cluster gradually becomes red The absorption peaks of CdnOn clusters (3≤n≤15) mainly concentrated in the visible region.The higher the cluster symmetry, the more concentrated the absorption peaks of the clusters.