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Density Functional Theory Study on the Structures and Electron Affinities of Neutral Asn and Anionic Asn-(n=2~5) Clusters
Chi Xianxing,Tian Shanxi,Xu Kezun
Author NameAffiliationE-mail
Chi Xianxing Department ofPhysics, Wenzhou Normal College, Wenzhou 325003 chixx@mail.wzptt.zj.cn,chixx@wztc.edu.cn 
Tian Shanxi Open Laboratory of Bond-Selective Chemistry, Laboratory of Atomic and Molecular Physics, University of Science and Technology of China, Hefei 230027  
Xu Kezun Open Laboratory of Bond-Selective Chemistry, Laboratory of Atomic and Molecular Physics, University of Science and Technology of China, Hefei 230027  
Abstract:
Three density functional theory approaches: the local-spin-density approximation Slater-VWN functional, the gradient-correction Becke88-LYP functional and the hybride Becke3-LYP functional are used in the geometry optimizations and frequency calculations on Asn(n=2~5) clusters and their anionic clusters, with 6-311+G(3df) basis sets. Several possible structures for each cluster sizenof neutral and anionic clusters have been investigated. Their equilibrium structures have been found. The equilibrium structures of neutral Asnclusters obtained in the present DFT calculations are compared with other theoretical results in literature and experimental data. The agreement between them is very good. The equilibrium structures of anionic Asn-clucters are predicted. The most stable structures of anionic Asn-(n=3~5) clucters determined by DFT calculations are as follows: a isosceles triangle (C2v) forAs3-, a roof-type(C2v) forAs4-, a pentagon(D5h) for As5-. These most stable structures of anionic Arsenic clusters are similar to those of anionic clusters formed by other group V elements including P, Sb, Bi. The adiabatic electron affinities (EAa) of these arsenic clusters are also calculated,which is in good agreement with the experimentalEAavalues of Asnclucters from the work by Lippaet al.The present theoretical study shows that Jahn-Teller effect is very obvious in determining the stable structure of Arenic clusters. In the D3hstructure of As3, the Td structure of As4-, and the D5hstructure of As5, the highest occupied molecular orbital(HOMO) for one structure in the ground state is all degenerate. These degeneracies result in Jahn-Teller distortions and make these structures with high symmetries unstable.
Key words:  Neutral Asnand anionic Asn-, Density Functional Theory, Adiabatic electron affinity
FundProject:国家自然科学基金资助项目(19634040).
砷原子团簇结构的量子化学密度泛函理论研究
池贤兴*,田善喜,徐克尊
摘要:
采用密度泛函理论的三种方法:局域自旋密度近似SVWN、梯度修正BLYP、杂化密度泛函B3LYP,优化了中性Asn、负离子Asn-(n=2~5)的结构,在优化结构基础上计算了它们的振动光谱,获得它们稳定的最低能量态的结构.其中中性Asn(n=2~5)的稳定结构的计算结果,与已有的理论结果以及实验数据进行了比较.而对负离子Asn-(n=2~5))的稳定结构作了预言.同时计算了Asn(n=2~5)的绝热电子亲和能(EAa),与有关光电子谱学的实验值符合较好.
关键词:  砷原子团簇  密度泛函理论  绝热电子亲和能
DOI:10.1088/1674-0068/15/1/22-28
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