https://doi.org/10.1007/s100530170197
Tight-binding study of structural and electronic properties of silver clusters
1
Department of Physics and Astronomy, University of North Carolina at
Chapel Hill, Chapel Hill, NC 27599, USA
2
International Centre for Theoretical Physics, P.O. Box 586, Trieste 34100, Italy
3
National Laboratory of Solid State Microstructures, Nanjing
University, Nanjing 210093, P.R. China
Corresponding author: a zhaoj@physics.unc.edu
Received:
7
August
2000
Published online: 15 June 2001
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 Agn 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 Ag2, Ag8, Ag14, Ag18, Ag20 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.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Mr – Spectroscopy and geometrical structure of clusters / 71.24.+q – Electronic structure of clusters and nanoparticles
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001
