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- W1580181339 abstract "A Semiempirical MNDO study was carried out on linear and cyclic siliceous cluster models derived from faujasite zeolite lattice. We have considered linear structures Sin O3n+1 H2n+2, where n = 1 to 10 and cyclic structures Sin O3n H2n , where n = 3 to 10. The properties such as heats of formation, total energy, cyclisation energy, HOMO - LUMO energy gap, and net charges on the atoms of these clusters have been studied as a function of cluster size. We conclude that crystal growth is relatively favorable process compared to nucleation and cyclisation is favorable as the clusters grow large during the synthesis of zeolites." @default.
- W1580181339 created "2016-06-24" @default.
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- W1580181339 date "1998-01-01" @default.
- W1580181339 modified "2023-09-23" @default.
- W1580181339 title "The influence of the nature and size of the cluster models on the electronic properties of zeolites in molecular modelling studies" @default.
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- W1580181339 doi "https://doi.org/10.1016/s0167-2991(98)80303-0" @default.
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