Design of zeolite frameworks with defined pore geometry through constrained assembly of atoms

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-membered ring channels has been designed by assuming the tetragonal space group P4₂/mmc (No. 131). This method provides a fast search of new and interesting zeolite frameworks with desired pore geometry and will be an aid for a synthetically oriented chemist.