Tight-binding study of structural and electronic properties of silver clusters

Citation
J. Zhao et al., Tight-binding study of structural and electronic properties of silver clusters, EUR PHY J D, 14(3), 2001, pp. 309-316
Citations number
56
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
EUROPEAN PHYSICAL JOURNAL D
ISSN journal
1434-6060 → ACNP
Volume
14
Issue
3
Year of publication
2001
Pages
309 - 316
Database
ISI
SICI code
1434-6060(200106)14:3<309:TSOSAE>2.0.ZU;2-G
Abstract
Tight-binding model is developed to study the structural and electronic pro perties of silver clusters. The ground state structures of Ag clusters up t o 21 atoms are optimized by molecular dynamics-based genetic algorithm. The results on small Ag, clusters (n = 3-9) are comparable to ab initio calcul ations. The size dependence of electronic properties such as density of sta tes, s-d band separation, HOMO-LUMO gap, and ionization potentials are disc ussed. 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 ro le in the coinage metal clusters.