Abstract
A computational method for design of zeolite frameworks has been developed through constrained assembly of atoms around a predefined channel structure. The forbidden zones, corresponding to a porous pattern, are first defined in a unit cell and then atoms are placed outside of the forbidden zones based on specified symmetry and distance constraints. Employing this method, a number of known zeolite frameworks, as well as new hypothetical frameworks, especially with cross-linked channels, can be generated.
| Original language | English |
|---|---|
| Pages (from-to) | 308-316 |
| Number of pages | 9 |
| Journal | Studies in Surface Science and Catalysis |
| Volume | 154 A |
| Publication status | Published - 2004 |
| Externally published | Yes |
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Li, Y., Guo, M., Yu, J., Li, J., & Xu, R. (2004). Design of zeolite frameworks with cross-linked channels through constrained assembly of atoms. Studies in Surface Science and Catalysis, 154 A, 308-316.