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.
出处
《南阳师范学院学报》
CAS
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)
关键词
AlnI团簇
结构
电子性质
jAl^I cluster
structure
electronic properties
