The electronic structure of Cu+, Ag+, and Au+ zeolites.

A variety of procedures have been used to prepare d10-zeolite materials. The electronic structure of these materials can be regarded to a first approximation as a superposition of the framework, of the charge compensating ions, of solvent molecules and of guest species. Zeolite oxygen to d10-ion charge transfer transitions dominate the electronic spectra if the ions coordinate to the zeolite oxygens.

Electronic properties of the silver-silver chloride cluster interface.

The objective of this study was to gain insight into the electronic structure of silver-silver chloride cluster composites and especially into the metal-semiconductor interface. For this purpose a theoretical study of (AgCl)(n) (n=4, 32, 108, 192, and 256), of Ag(m) (m=1-9, 30, 115, 276, and 409), and of the cluster composites Ag(115)-(AgCl)(192) and Ag(409)-(AgCl)(192) has been carried out. Density of levels (DOL), local density of levels (l-DOL), and projection of surface states, as well as projection of properties of individual atoms or groups of atoms obtained in molecular orbital calculations, are shown to be powerful tools for gaining deep insight into the properties of these large systems.