原子与分子物理学报Issue(3)：397-401,5.DOI:10.3969/j.issn.1000-0364.2015.03.009
CdnOn（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 CdnOn(1≤n≤16) clusters using time-dependent density functional theory
摘要
Abstract
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Key words
Cdn On (1≤n≤16) clusters/Time-dependent density functional theory/Absorption spectra分类
化学化工引用本文复制引用
刘朝霞,楚合营,黄新成,胡芸莎..CdnOn（1≤n≤16）团簇光谱与电子性质的含时密度泛函理论研究[J].原子与分子物理学报,2015,(3):397-401,5.基金项目
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 （）
