Application of density functional hybrid methods to cluster models of zeolites

Autor:	J. Kindler, Horst Förster, E. Geidel
Rok vydání:	1997
Předmět:	Zeolite lattice Basis (linear algebra) Chemistry Computational chemistry Cluster (physics) General Materials Science General Chemistry Condensed Matter Physics Biological system Quantum chemistry Basis set
Zdroj:	Solid State Ionics. :825-832
ISSN:	0167-2738
Popis:	In this contribution, we investigate the structures and acidities of representative zeolite lattice cutouts, which are known to be key structures in the description of zeolites. Density functional hybrid methods (DFH) were applied based on Becke's three parameter approach with different basis sets. The aim of this study is to show that hybrid methods are also valuable tools for the description of zeolitic properties. The dependence of the basis set on the accuracy of the results is presented.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::82d42abaac9c764091bae488a35fa97d https://doi.org/10.1016/s0167-2738(97)00327-5 Zobrazit plný text záznamu Full Text from ScienceDirect