ELECTRONIC AND GEOMETRICAL STRUCTURE OF NOBLE-METAL CLUSTERS

Autor(en): LAMMERS, U
BORSTEL, G
Stichwörter: COPPER CLUSTERS; IONIZATION; Physics; Physics, Atomic, Molecular & Chemical; SHELL STRUCTURE
Erscheinungsdatum: 1993
Herausgeber: SPRINGER VERLAG
Journal: ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS
Volumen: 26
Ausgabe: S
Startseite: S12-S14
Zusammenfassung: 
We investigate the electronic and structural properties of small (N less than or similar 20) and medium sized (N less than or similar 500) clusters of Cu, using the first principles Tight-Binding Linear Muffin-Tin Orbitals (TB-LMTO) method in connection with the real-space recursion scheme. We find the electronic structure resembling the one of simple alkali metal clusters: Pronounced shell closing effects can be identified in the ionization potentials as well as in the HOMO-LUMO gaps for the magic sizes N = 8, 20, 34 and 40. The low-energy equilibrium geometries show considerable Jahn-Teller distortions, just as in the case of alkali metals.
Beschreibung: 
6TH INTERNATIONAL SYMP ON SMALL PARTICLES AND INORGANIC CLUSTERS ( ISSCIP 6 ), CHICAGO, IL, SEP 16-22, 1992
ISSN: 01787683

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