1999/08/18 by Jijun Zhao, Zhao, Jijun
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Gold and Silver Nanoparticles Synthesis and Applications #Nanocluster Synthesis and Applications #nanoparticles nucleation surface interactions #physics.atm-clus
paper · pdf · doi:10.48550/arxiv.physics/9908034
10 pages, 6 figures
arxiv created 1999/08/18 · openalex publication_date 1999/08/18 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 Agn 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 Ag2, Ag8, Ag14, Ag18, Ag20 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.