Abstract
A computational method for design of zeolite frameworks with specified pore geometry has been developed through constrained assembly of atoms around a specified pore structure. Forbidden zones, corresponding to a porous pattern, are first defined in a unit cell, and then, atoms are inserted on the basis of specified symmetry and distance constraints. Using the design of zeolite frameworks with a hexagonal space group P63/mmc (No. 194) as an example, various structure topologies have been generated by our computer program, through enumeration of combinations of different pore sizes, different numbers of unique T atoms, and different site symmetries. These structures include a number of known zeolite frameworks, including GME, ERI, EAB, LOS, AFX, and AFG, as well as a number of novel zeolite frameworks that have comparable potential energies to known zeolites. Interesting frameworks with cross-linked channels can be obtained by assuming some particular space groups. A framework with 3-D interconnected 12-me...
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