Silver clusters in zeolites: Fenske-Hall self-consistent field molecular orbital calculations
- Additional Document Info
- View All
The Fenske-Hall SCF-MO calculation was applied to Ag, Ag2, and Ag3 and the same clusters in a zeolitic environment. The spectroscopic properties of the naked clusters were calculated by using variable 5s and 5p exponents in the Slater-type 5s and 5p Orbitals. For the calculation of the spectra of these clusters in the zeolites it is necessary to use Ag+ functions. It is shown that the 5s-5p transition of Ag0 in site I of zeolites X and Y occurs at almost the same position as in the gas phase. The yellow color of fully Ag-exchanged zeolites X and Y is due to a charge-transfer transition from Ag° on sites I' to Ag+ on site I. The calculations do not allow one to distinguish between dinuclear and trinuclear clusters. The most probable charge on the clusters is 1+. The yellow color of zeolite A is due to a charge transfer from the central Ag to the external Ag in the cluster Ag+-Ag°-Ag+. © 1983, American Chemical Society. All rights reserved.
author list (cited authors)
Schoonheydt, R. A., Hall, M. B., & Lunsford, J. H.