CnX（n=1～4，X=Li，Be，B，N，O，F）原子簇的理论研究  

Density functional theory study of C_nX(n=1～4,X=Li,Be,B,N,O,F)clusters

作　　者：孙仁安[1] 王艳丽[1] 官文佳[1] 马琳[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《辽宁师范大学学报（自然科学版）》2007年第2期184-187,共4页Journal of Liaoning Normal University:Natural Science Edition

基　　金：辽宁省教育厅科学技术研究计划项目(990321076)

摘　　要：采用密度泛函理论B3LYP方法。在6-311G＊水平上，首先对纯的Cn（n=2～5）原子簇的几何构型进行了优化和频率计算，得出各原子簇所有可能的稳定构型，并对最稳定构型进行了NBO分析．然后。从最稳定构型出发。掺杂第二周期元素X（X=Li，Be，B，N，O,F）。得到CnX原子簇所有可能的稳定构型，并对它们的键长、Mulliken重叠布居变化率的周期递变规律进行了系统的理论研究．The density functional theory B3LYP/6-311G^＊ approaches are used in the geometry optimization and frequency calculation on C, （n = 2～5）, and the possible existing geometries are obtained. The NBO calculation is carried on for the most stable ones. Furthermore, the possible geometries of C.X clusters that formed by the most stable C., in which one atom is substituted by X（X=Li,Be,B, N,O,F）,are also optimized similarly. Theoretical studies on the bond length,Mulliken population variation ratio,as well as the stability of thermal stabilities, together with dynamic activities,are also investigated.

关 键 词：密度泛函理论 原子簇 碳原子簇 理论研究 

分 类 号：O641[理学—物理化学]