Ta_n和Ta_n^-(n=2-8)团簇的结构与电子性质的密度泛函研究

Density functional theory study of geometrical and electronic structures of small Ta_n and Ta_n^-(n=2-8) clusters

利用密度泛函理论在B3P86/LANL2DZ水平上研究了Tan和Tan-(n=2-8)团簇的几何结构,电子性质和稳定性.通过平均键能和二阶能量差分的分析,我们发现Ta4,Ta4-,Ta7和Ta7-团簇的稳定性相对较高.全面优化几何结构之后,我们发现含有相同数目原子的Tan和Tan-(n=2-8)团簇具有相同的几何结构.我们也对绝热电子亲和能做了计算,以便为以后的实验作比较.

The paper studies the structural, electronic and stable properties of small Tan and Tan＂ clusters （n=2-8） by using the B3p86/Lan12dz density functional method. The Tan and Tan＂ （n=4,7） clusters are found to possess relatively higher stability in terms of second-order difference of energies. The close-packed geometries are favored for both neutral and anion Ta clusters. Based on the lowest energy isomers of neutral and anion clusters, the adiabatic electronic affinity （AEA） is supported for further experimental comparison.