Periodic Hartree-Fock characterization of the structure and electronic properties of zeolite NaCaA

Journal Article · Thu Jan 23 04:00:00 EST 1997 · Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical

DOI:https://doi.org/10.1021/jp9623094· OSTI ID:501918

White, J C; Nicholas, J B; Hess, A C ^[1]

---

1. Pacific Northwest National Lab., Richland, WA (United States)

In this paper we present an ab initio periodic Hartree-Fock study of the electronic structure zeolite NaCaA. A model system of composition Ca{sub 8}Na{sub 8}Si{sub 24}Al{sub 24}O{sub 96} is produced, with F4O3c symmetry and strict alternate ordering of silicon and aluminum. The positions of the Na and Ca cations were optimized using the RHF/STO-3G level of theory. Properties of the crystal, such as the partial charges and bond populations, the electrostatic potential, and the electric field within the zeolite cage, were calculated at the more accurate RHF/6-21G* level of theory. Results indicate that the cations are situated slightly above the 6-ring units, in agreement with recent experimental X-ray crystallographic studies. The calculated RHF/6-21G* field of the zeolite is negligible in the center of both the {alpha}- and {beta}-cage, but rises quickly close to the cation centers. 50 refs., 4 figs., 3 tabs.

• OSTI ID: 501918
• Journal Information: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 4 Vol. 101; ISSN 1089-5647; ISSN JPCBFK
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
66 PHYSICS
CALCULATION METHODS
CRYSTAL STRUCTURE
ELECTRIC POTENTIAL
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
STRUCTURAL CHEMICAL ANALYSIS
ZEOLITES