Abstract

A new way of constructing a 4-connected 3D net is proposed and named the “combination SBU-SG” approach. It is illustrated by constructing a novel framework structure of a zeolite with cylindrical channels spanning by 28 rings, named MIR-28. The consistent molecular mechanics force field is employed, and the minimum energy configuration of MIR-28 is obtained by the simulated annealing method. It is shown that all of the average of Si−O,Si−Si distances and O−Si−O,Si−O−Si angles of MIR-28 have reasonable ranges.

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