An ab Initio Periodic Hartree-Fock Study of Group IA Cations in ANA-Type Zeolites

This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in ge...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1994-04, Vol.98 (16), p.4463-4468
Main Authors: Anchell, James L, White, Julia C, Thompson, Michael R, Hess, Anthony C
Format: Article
Language:English
Subjects:
052002 - Nuclear Fuels- Waste Disposal & Storage
400201 - Chemical & Physicochemical Properties
420203 - Engineering- Handling Equipment & Procedures
ALKALI METAL COMPOUNDS
ANALCIME
CALCULATION METHODS
CATIONS
CHARGE DENSITY
CHARGED PARTICLES
CLATHRATES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIFFUSION
ELECTRONIC STRUCTURE
ENGINEERING
HARTREE-FOCK METHOD
INORGANIC ION EXCHANGERS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ION EXCHANGE MATERIALS
IONS
MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES
MATERIALS
MATHEMATICAL MODELS
MINERALS
ONE-DIMENSIONAL CALCULATIONS
POLLUCITE
RADIOACTIVE MATERIALS
SELF-DIFFUSION
SILICATE MINERALS
STORAGE
ZEOLITES
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Summary:This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs.
ISSN:0022-3654
1541-5740
DOI:10.1021/j100067a038