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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 20, Number 2
BKCSDE 20(2)
February 20, 1999 

A Theoretical Study of ZnO Clusters in Beta Cage of Zeolite Y
Hyung Mi Lim, Chong Soo Han
The minimum energy configurations of ZnO clusters in beta cage of zeolite Y are reported. The energy minimization was applied to the distinct low energy configurations, collected during grand canonical Monte Carlo simulations. The long range Coulombic potential between ions and short ran-e interactions between ions in the form of Buckingham potential were considered. The shell model by Dick and Overhauser was added to treat anions as polarizable and the results were compared with those without the shell model. The O-O interatomic distances of the clusters are longer and Zn-Zn distances are shorter when the shell model is applied. The minimum energy configurations of the (ZnO)l to (ZnO)7 in the beta cage indicate strong interaction of Zn atom to the oxygens of 6-ring. The potential energy of the cluster decreases while the energy per ZnO increases for the larger cluster.
143 - 146
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