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Investigation of Structures and Stabilities of AlmPn and AlmP(m+n=2~6)Clusters by DFT
Guo Ling,Wu Haishun,Jia Wenhong,Jin Zhihao
Author NameAffiliationE-mail
Guo Ling School of Chemistry and Material ScienceShanxi Normal UniversityLinfen 041004 State Key Laboratory for Mechanical Behavior of MaterialsSchool of Material Science and EngineeringXi'an Jiaotong UniversityXi'an 710049  
Wu Haishun School of Chemistry and Material ScienceShanxi Normal UniversityLinfen 041004 gl-guoling@163.com 
Jia Wenhong School of Chemistry and Material ScienceShanxi Normal UniversityLinfen 041004  
Jin Zhihao State Key Laboratory for Mechanical Behavior of MaterialsSchool of Material Science and EngineeringXi'an Jiaotong UniversityXi'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,武海顺*,贾文红,金志浩
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
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