Cd_nO_n(1≤n≤16)团簇光谱与电子性质的含时密度泛函理论研究  

The study of optical and electronic properties of Cd_nO_n( 1≤n≤16)clusters using time- dependent density functional theory

作　　者：刘朝霞[1] 楚合营[1] 黄新成[1] 胡芸莎[1] 

机构地区：[1]塔里木大学机械电气化工程学院,阿拉尔843300

出　　处：《原子与分子物理学报》2015年第3期397-401,共5页Journal of Atomic and Molecular Physics

基　　金：塔里木大学校长基金项目(TDZKSS201324;TDZKQNZD201401);国家自然科学基金资助项目(11242013)

摘　　要：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 gaps and electronic properties of Cdn On （1≤n≤16） clusters have been calculated by using time-dependent density functional theory.The results show that ring-like structures have been found to be the lowest-energy configurations in the case of the smaller calculated clusters at n=2 and 3, and three dimensional spheroid configurations for the larger ones at n=4-16.The absorption spectra of Cdn On （1≤n≤16） clusters are gradually shifted to the red with the increasing cluster size, exhibiting a strong quantum size effect.Clusters Cdn On （3≤n≤15） absorption peaks are mainly concentrated in the visible region, and the higher the symmetries of clusters, the more concentrated the clusters’ absorption peaks.

关 键 词：CdnOn(1≤n≤16)团簇 含时密度泛函理论 吸收光谱 

分 类 号：O641[理学—物理化学]