Rationalizing the dependence of electronic properties on site geometry in ZSM-5

A, Chatterjee and R , Vetrivel (1994) Rationalizing the dependence of electronic properties on site geometry in ZSM-5. Zeolites , 14 (3). pp. 225-228.

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Abstract

We report the results of MNDO calculations on large pentameric cluster models with regular geometry as well as on those derived from different crystal structure reports for ZSM-5. We discuss the dependence of the calculated total energy, aluminum substitution energy, and charge density on different atoms on the cluster geometry and the calculation procedure. The charge density on oxygen sites shows linear variations with respect to Si---O distance and Si---O---Si angle in the cluster models.

Item Type:	Article
Subjects:	Science > Chemistry
ID Code:	789
Deposited By:	Prof Balasubramanian Viswanathan
Deposited On:	03 Jun 2007 12:42
Last Modified:	03 Jun 2007 12:42

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