Al_nI(n=2～12)团簇结构与电子性质的理论研究  

Study of the geometries and electronic properties of Al_nI(n=1～12) clusters

作　　者：丁宁[1] 哈申图雅[2] 张帅[1] 李根全[3] 

机构地区：[1]南阳师范学院物理与电子工程学院,河南南阳473061 [2]通辽职业学院机电工程系,内蒙古通辽028000 [3]南阳师范学院机械与电子工程学院,河南南阳473061

出　　处：《南阳师范学院学报》2017年第6期17-20,共4页Journal of Nanyang Normal University

基　　金：河南省高等学校重点科研项目(16A430023);南阳师范学院STP项目(STP2016013)

摘　　要：运用卡里普索结构预测程序方法并结合密度泛函理论,在B3LYP/GENECP基组水平上,研究了Al_nI(n=2~12)团簇的平衡几何结构和电子性质.结果显示:A1_nI团簇的基态构型随着n的增加由平面结构向立体构型演化,形成了I原子的戴帽结构;I原子的掺杂使AI_nI团簇的稳定性增强.电荷分析指出I原子总是占据负电荷,并且I原子内部发生sp杂化.The structures and electronic properties of AlnI（n = 2 -12） clusters have been studied using the CALYPSO structure searching method coupled with density functional theory calculations. A lot of low-energy geometric isomers are optimized at the B3LYP/GENECP theory level. The calculated results show that the ground state geometries favor the 3-dimensional structure from n =4; the Aln1I cluster capped with one I atom is the main growth behavior for AlnI clusters,the doping of I atom increase the stability of AlnI cluster. The analysis of natural charge population shown that the I atom always possess negative charges and strong sp hybridisation exists in I atom.

关 键 词：AlnI团簇 结构 电子性质 

分 类 号：O561[理学—原子与分子物理]