Agn(n=2～10)团簇的几何结构和电子特性

应用密度泛函理论中B3LYP/LANL2DZ 方法优化计算并分析了Agn(n=2～10)团簇的基态几何结构及电子性质.同时计算和讨论了银团簇的原子化能、能级分布、能级间隙、电子亲和能和电离势,所得理论计算值与实验值符合较好.研究结果表明:银小团簇的结构不同于块体,且随团簇尺寸大小而相应变化,原子化能和电子亲和势随原子尺寸的增加而增加,团簇的费米能级、电子亲和势和电离势随团簇大小变化具有明显的奇偶振荡特性,并对此作了分析.团簇的电子性质和几何结构之间的密切关系及其随团簇尺寸大小变化的规律,可以从理论上确定团簇的最稳定结构,并可对实验观测结果做出解释.

Geometry structures and electronic properties of Agn(n=2～10)

The geometrical structures of ground state and electronic properties of Agn(n=2～10) clusters are optimized by using B3LYP/LANL2DZ method of density functional theory(DFT). Meanwhile, the atomization energies, the energy level distribution, HOMO-LUMO gaps, the electron affinities and the ionization potentials are calculated and discussed. And the results of our theory are in reasonable agreement with experimental ones. It is shown that the structures of small Ag clusters are different with the bulk structures, and changes with the sizes of clusters. The atomization energies and electron affinities generally increase with increasing cluster size, and have a relation with the stabilization of clusters. The Fermi level , EAs values and Ips values have strongly property of even-odd oscillation with the size of clusters. The law of electronic proeties are strongly dependent on the structure of clusters and change with the size of clusters can be used to determine the low-lying structures, and also can explain the...