TY - JOUR
T1 - Design of zeolite frameworks with cross-linked channels through constrained assembly of atoms
AU - Li, Y.
AU - Guo, M.
AU - Yu, J.
AU - Li, J.
AU - Xu, R.
PY - 2004
Y1 - 2004
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=11844250543&partnerID=8YFLogxK
U2 - 10.1016/s0167-2991(04)80817-6
DO - 10.1016/s0167-2991(04)80817-6
M3 - Article
AN - SCOPUS:11844250543
SN - 0167-2991
VL - 154 A
SP - 308
EP - 316
JO - Studies in Surface Science and Catalysis
JF - Studies in Surface Science and Catalysis
ER -