引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1410次   下载 1246 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT
Guo Ling1,2, Wu Haishun1, Jia Wenhong1, Jin Zhihao2
1.School of Chemistry and Material Science,Shanxi Normal University,Linfen 041004;2.State Key Laboratory for Mechanical Behavior of Materials,School of Material Science and Engineering,Xi'an Jiaotong University,Xi'an 710049
Abstract:
The geometries,electronic states and energies of Alm Pn ( m + n = 2 ~ 6)neutral and anionic clusters have been investigated using the density functional theory(DFT)method of Becke’s three-parameter hybrid exchange functional with the nonlocal correlation of B3LYP. Structural optimization and frequency analyses are performed with the basis of 6-311G( d). The calculations predict the existence of a number of previously unknown isomers(i. e. ,Al3P_ and AlmPn ( m + n.5)). The calculations have also predicted that small AlP and(AlP)2 clusters adopt two-and three-dimensional structures characteristic of Si2 and Si4 clusters,while the structures of the larger AlP clusters are different completely from those of Sin clusters with the same electrons. The results show that the structures with the singlet have higher symmetries,while those with the doublet have lower symmetries. The vertical detachment energy of AlmPn ( m + n = 2 ~ 6)are also discused and the adiabatic electron affinities of AlmPn(m + n = 2 ~ 6)and also discussed at the same level. The results agree satisfactorily with the anion photoelectron spectroscopy of aluminum phosphide clusters reported recently by Gomez et al.
Key words:  AlmPn and AlmPn clusters,Density functional theory,Structure and stability,Photoelectron spectroscopy
FundProject:
AlmPn和AlmP
郭玲1,2, 武海顺*1, 贾文红1, 金志浩2
1.山西师范大学化学与材料学院,临汾,041004;2.西安交通大学材料学院金属材料强度国家重点实验室,西安,710049
摘要:
采用密度泛函理论(DFT)中的B3LYP方法,在6-311G(d)水平上对AlmPn(m+n=2~6)团簇及其阴离子的几何构型、电子结构和振动光谱等性质进行了理论研究. 计算预测一些过去未知的团簇(例如 Al3P-和AlmPn(m+n≥5)),并认为单聚和二聚的AlP和(AlP)2团簇呈类似Si2 和Si4团簇的平面和立体结构,而较大的AlP团簇则完全不同于含相同电子数的Sin团簇. 计算结果表明,单线态稳定结构的对称性比二重态稳定结构的高. 并在相同水平下计算了AlmPn-(m+n=2~6)的垂直电离能和AlmPn(m+n=2~6)的绝热电子亲合能,该结果合理的解释了最近由Gomez等人报道的磷化铝团簇的阴离子光电子能谱.
关键词:  AlmPn和AlmPn-团簇  密度泛函理论  结构和稳定性  光电子能谱
DOI:10.1088/1674-0068/18/1/24-32
分类号: