Electronic structure and stability of double six-membered rings of oxygen-bridged silicon and aluminum atoms related to cation site occupancy in FAU zeolites: A DFT study

Journal of Physical Chemistry B

Volumn 108, Issue 22, 2004, Pages 6981-6987

  Uzunova, Ellie L ^a   Mikosch, Hans ^b  

^a INSTITUTE OF PHYSIOLOGY   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; ATOMIC PHYSICS; CARRIER CONCENTRATION; COMPOSITION; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTALLOGRAPHY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; SUBSTITUTION REACTIONS; ZEOLITES;

FAU ZEOLITES; NUCLEOPHILES; PRISM-SHAPED SILSESQUIOXANES; SECONDARY BUILDING UNIT (BSU);

SILICON;

EID: 2942733425     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036846h     Document Type: Article

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