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 |