Pittner, Jiri

Ab Initio Study of Optical Properties of Neutral and Charged Pure and Mixed Alkali Metal Clusters

Reihe: Akademische Abhandlung zur Chemie
ISBN: 3-930324-96-2
1997
Preis: 46,90 €
227 Seiten

Abstract

The subject of this thesis is the ab initio study of optical properties of small neutral and cationic sodium clusters as well as of non-stoichiometric lithium-hydride and sodium-fluoride species.
For free clusters in vacuum (larger than trimers) direct information about their ground state geometries cannot be obtained from the standard experimental techniques. This work shows that a comparison of the electronic absorption spectra calculated for optimized geometries of most stable cluster structures with the experimental depletion spectra recorded at low temperature allows the assignment of the cluster geometry to the measured features. Investigation of properties of the alkali-hydride and -fluoride clusters with different number of "excess electrons" and comparison with that of the pure alkali metal species is carried out in order to investigate metallization and localization prcesses in finite systems involving polar and ionic bonding.
Moreover, analysis of the ab initio results offers also a good opportunity to examine the validity of simplifications usually adopted in the solid state approaches , being more suitable for the study of large clusters and of cluster-bulk transitions.

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