(1) Department of Chemistry, Soong Sil University, Sang Do 1-1 Dong, Dong Jak Gu, Seoul, Korea;(2) Department of Chemistry, Korea Advanced Institute of Science and Technology, Chongyang-Ni, P.O. Box 150, 131-650 Seoul, Korea
Abstract:
Potential energy functions suitable for the (Cs1–xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy - to -cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated.