Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study

The structural, electronic, and the bonding properties of the zeolite Sn‐beta (Sn‐BEA) have been investigated by using the periodic density functional theory. Each of the nine different T‐sites in BEA were substituted by Sn atoms and all the nine geometries were completely optimized by using the pla...

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Veröffentlicht in:	Chemistry : a European journal 2005-12, Vol.12 (2), p.518-523
Hauptverfasser:	Shetty, Sharan, Pal, Sourav, Kanhere, Dilip G., Goursot, Annick
Format:	Artikel
Sprache:	eng
Schlagworte:	cohesive energy density functional calculations tin zeolites
Online-Zugang:	Volltext
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