原子与分子物理学报2016，Vol.33Issue(4)：633-638,6.DOI:10.3969/j.issn.1000-0364.2016.08.011
Sin（n≤30）团簇光谱与电子性质的密度泛函理论研究
The study of optical and electronic properties of Sin (n≤30) clusters with the density functional theory
摘要
Abstract
The absorption spectra , optical gaps and electronic properties of Si n ( 5≤n≤30 ) clusters have been calculated using the density functional theory .The optical absorption spectra have been calculated by using TD -DFT with the ALDA kernel.The results show that with the clusters Si n(5≤n≤30)increase in cluster size, their absorption spectra are red -shifted gradually and exhibit a strong quantum size effect .The cluster Si n ( 5≤n≤30 ) absorption peaks are concentrated in the infrared region mainly .The absorption peaks of clusters are mainly affected by the atomic number and the electronic structure of clusters .关键词
Sin(n≤30)团簇/含时密度泛函理论/吸收光谱Key words
Sin (5≤n≤30) clusters/Time-dependent density functional theory/Absorption spectra分类
化学引用本文复制引用
楚合营,胡芸莎,刘朝霞..Sin（n≤30）团簇光谱与电子性质的密度泛函理论研究[J].原子与分子物理学报,2016,33(4):633-638,6.基金项目
塔里木大学校长基金（TDZKQNZD201401）；国家自然基金 （）
