| 铅硫二元团簇Pb5S+4的理论研究 |
| |
| 引用本文： | 崔勐,封继康,王素凡,孙家锺,刘剑波,高振,孔繁敖.铅硫二元团簇Pb5S+4的理论研究[J].高等学校化学学报,2000,21(2):260-262. |
| |
| 作者姓名： | 崔勐 封继康 王素凡 孙家锺 刘剑波 高振 孔繁敖 |
| |
| 作者单位： | 1. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023
2. 中国科学院化学研究所分子反应动力学国家重点实验室,北京,100080 |
| |
| 基金项目： | 中国科学院资助项目，29573104;29890210， |
| |
| 摘 要： | 用密度泛函方法对铅硫二元团簇Ｐb５Ｓ４＋的结构和性能进行了理论研究。结果表明，具 有Ｃ，对称性的笼状结构的异构体最稳定。根据计算所推测的该团簇的性质与实验结果下一致。
|
| 关 键 词： | 铅硫二元团簇 几何 电子结构 光解实验 |
Theoretical Studies of Lead-sulfur Binary Pb5S+4 Clusters |
| |
| CUI Meng,FENG Ji-Kang,WANG Su-Fan,SUN Chia-Chung,LIU Jian-Bo,GAO Zhen,KONG Fan-Ao.Theoretical Studies of Lead-sulfur Binary Pb5S+4 Clusters[J].Chemical Research In Chinese Universities,2000,21(2):260-262. |
| |
| Authors: | CUI Meng FENG Ji-Kang WANG Su-Fan SUN Chia-Chung LIU Jian-Bo GAO Zhen KONG Fan-Ao |
| |
| Abstract: | 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. |
| |
| Keywords: | Lead-sulfur binary clusters Geometrical structure Electronic structure |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
