摘要
使用赝势密度泛函理论与朗之万分子动力学相结合的方法(PDFMD)研究了硫团簇S6的基态几何结构,结果表明,具有D3d对称性的椅形结构为S6的基态结构。同时,用含时密度泛函(TDDF)理论计算了S6的两种结构的光学吸收谱,其不同特征可与实验结果比较来标识S6的基态几何结构。
We employ a pseudopotential density - functional theory and Langevin molecular dynamics annealing technique （PDFMD） to determine the ground state structures of sulfur cluster S6, and apply a time - dependent density functional （TDDFY） theory to calculate optical absorption spectra. It is found that the ground state structure of sulfur cluster S6 belongs to a chair - shaped D3d symmetry structure. The calculated optical absorption spectra of two S6 isomer exhibit a variety of features that can be used for comparison against future experimental investigations.
出处
《宜宾学院学报》
2006年第6期94-96,共3页
Journal of Yibin University
基金
国家自然科学基金(10274055)
宜宾学院博士基金(2005B01)
四川教育厅自然科学基金(2004A181)
宜宾学院自然科学基金(2004Z01)
关键词
赝势密度泛函理论
朗之万分子动力学
硫团簇S6
光学吸收谱
Pseudopotential density- functional theory, Langevin molecular dynamics annealing technique, sulfur clusters, Optical absorption spectra
