Tight-binding study of structural and electronic properties of silver clusters
Tight-binding study of structural and electronic properties of silver clusters
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DOI：
10.1007/s100530170197
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发表时间：
2001-06-01
影响因子：
1.8
通讯作者：
Wang, G
中科院分区：
文献类型：
--
作者：
Zhao, J;Luo, Y;Wang, G
紧束缚模型被用来研究银团簇的结构和电子性质。采用基于分子动力学的遗传算法对21个原子的Ag团簇基态结构进行了优化。对小团簇（n = 3-9）的计算结果与从头计算结果相当。电子性质，如态密度，s-d带分离，HOMO-LUMO间隙，和电离势的尺寸依赖性进行了讨论。得到了Ag-2，Ag-8，Ag-14，Ag-18，Ag-20的幻数行为，与电子椭球壳模型的预测一致。我们认为电子效应和几何效应在钴金属团簇中起着重要的作用。
Tight-binding model is developed to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized by molecular dynamics-based genetic algorithm. The results on small Ag, clusters (n = 3-9) are comparable to ab initio calculations. The size dependence of electronic properties such as density of states, s-d band separation, HOMO-LUMO gap, and ionization potentials are discussed. Magic number behavior at Ag-2, Ag-8, Ag-14, Ag-18, Ag-20 is obtained, in agreement with the prediction of electronic ellipsoid shell model. We suggest that both the electronic and geometrical effect play significant role in the coinage metal clusters.