MXn(M=Al,In;X=F,CN,BH4)团簇超卤特性的理论研究
关键词： 超卤素，团簇，密度泛函理论，电子亲和能,垂直剥离能
毕业设计说明书（毕业论文）外文摘要
Title: Theoretical Study on the Superhalogens Behavior of MXn(M=Al,In,X=F,CN,BH4) Clusters
Abstract
Electron affinity (EA) is one of the most important factors that govern reactivity of atoms and molecules. Chlorine, with the highest electron affinity (3.6 eV) of all elements in the periodic table, is a classic example of reactive elements. Over past thirty years, much research has been done to expand the scope of molecules with electron affinities even larger than that of Cl. These molecules, called superhalogens, have the general formul a MXn+1 where M is a metal atom, X is a halogen atom, and n is the valency of the metal. In this paper, the geometric structures and electronic character of MXn (M=Al, In; X=F, CN, BH4) clusters were calculated by density functional theory method, so as to explore the superhalogen behavior of these clusters. For each cluster size, several possible geometries were selected as the initio structures, and optimized. The calculated results indicate that, the In and Al clusters have similar lowest-energy structures, showing similar growth modes. Based on these results, we further calculated the Vertical detachment energy (VDE) and Adiabatic electron affinity (AEA) of these clusters. The results indicate that MX4 (M=Al, In; X=F, CN, BH4) clusters are superhalogen with the electron affinity (EA) that is larger than one of Cl atom (EA=3.62eV), therefore, we proposed that MX4 (M=Al, In; X=F, CN, BH4) clusters will have superhalogens behavior.
Keywords: superhalogen, cluster, density functional theory, electron affinity，vertical detachment energy
目 次
1 引言 1
2 计算方法 5
2.1 密度泛函理论的提出 5
2.2 密度泛函理论 5
2.3 Materials Studio软件简介 9
3 计算过程及结果分析 11
3.1 MFn团簇的几何结构和电子性质 11
3.2 M(CN)n团簇结构的几何结构和电子性质 13
3.3 M(BH4)n团簇的几何结构和电子性质 16
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