A database of new zeolite-like materials

We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the c...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2011-07, Vol.13 (27), p.12407-12412
Hauptverfasser:	POPHALE, Ramdas, CHEESEMAN, Phillip A, DEEM, Michael W
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Chemistry Databases, Factual Density Deposition Exact sciences and technology General and physical chemistry Ion-exchange Models, Molecular Monte Carlo Method Monte Carlo methods Pauli exclusion principle Silicon Silicon - chemistry Surface physical chemistry Thermodynamics X-Ray Diffraction Zeolites Zeolites - chemistry Zeolites: preparations and properties
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