The electronic structure of silver clusters.
In this paper, the electronic structures of Ag(n) (n = 3-12) are studied by using Density Functional Theory with the Local Spin Density Approximation. The investigation shows that 4d electrons are very localized, while 5s electrons is very extensive in the cluster bonding state. 5s electrons are mainly responsible for the bonding, while 4d electrons are less. 5s electrons are primarily responsible for the properties of silver clusters, and 4d electrons have less but important influence on the properties due to an obvious hybridization between 4d and 5s. The d character in cluster properties becomes more and more obvious with the increase of cluster size.
College of Math and Physics, Nanjing University of Information Science and Technology, Nanjing 210044, PR China.
Yong
Y
Lei
Gao-Feng
GF
Zhao
Zhi
Z
Zeng