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Issue 27, 2011
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A database of new zeolite-like materials

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Abstract

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 construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol−1Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/.

Graphical abstract: A database of new zeolite-like materials

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Publication details

The article was received on 25 Oct 2010, accepted on 14 Feb 2011 and first published on 18 Mar 2011


Article type: Paper
DOI: 10.1039/C0CP02255A
Citation: Phys. Chem. Chem. Phys., 2011,13, 12407-12412
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    A database of new zeolite-like materials

    R. Pophale, P. A. Cheeseman and M. W. Deem, Phys. Chem. Chem. Phys., 2011, 13, 12407
    DOI: 10.1039/C0CP02255A

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