Tight-binding molecular dynamic study of silver clusters

Abstract

Tight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD combined with genetic algorithm (GA). The detailed comparison with {\em ab initio} results on small Ag$_n$ clusters (n=3-9) proves the validity of the tight-bind model. The clusters are found to undergo a transition from ``electronic order'' to ``atomic order'' at n=10. This is due to s-d mixing at such size. The size dependence of electronic properties such as density of states (DOS), 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. It is suggested that both the electronic and geometrical shell exist in the coinage metal clusters and they play a significant role in determining cluster properties.