摘要
用密度泛函方法对铅硫二元团簇 Pb5 S+ 4 的结构和性能进行了理论研究 .结果表明 ,具有 Cs对称性的笼状结构的异构体最稳定 .
The possible structures and properties of Pb 5S+ 4 clusters were studied by using Density Functional Theory (B3LYP) method. The result shows that the most stable isomers is Pb 5S+ 4(C s) which has a cage structure. Our forecast to the properties of the clusters is agreement with experimental results.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第2期260-262,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金!(批准号 :29573104
29890210)资助
关键词
铅硫二元团簇
几何
电子结构
光解实验
Lead-sulfur binary clusters
Geometrical structure
Electronic structure
