title: Periodic model of LTA framework containing various non-tetrahedral cations.
abstract: A simplified periodic model of Linde Type A zeolite (LTA) structure with various selected mono- and di-valent extra-framework cations was formulated. Ab initio calculations (geometry optimization and vibrational spectra calculations) using the proposed model were carried out by means of Crystal09 program. The resulting structures and simulated spectra were analyzed in detail and compared with the experimental ones. The presented results show that in most cases the proposed model agrees well with experimental results. Individual bands were assigned to respective normal modes of vibration and the changes resulting from the selective substitution of extra framework cations were described and explained.
authors.affiliation: Department of Silicate Chemistry and Macromolecular Compounds, Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30 Mickiewicza Av., 30-059 Krakow, Poland. Electronic address: andrzej.kolezynski@agh.edu.pl.
authors.forename: A
authors.initials: A
authors.lastname: Koleżyński
authors.affiliation: Department of Silicate Chemistry and Macromolecular Compounds, Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30 Mickiewicza Av., 30-059 Krakow, Poland.
authors.forename: A
authors.initials: A
authors.lastname: Mikuła
authors.affiliation: Department of Silicate Chemistry and Macromolecular Compounds, Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30 Mickiewicza Av., 30-059 Krakow, Poland.
authors.forename: M
authors.initials: M
authors.lastname: Król
keywords: Ab initio calculations; Cations; Sorption; Vibrational spectra; Zeolite A