Why Zeolites Have So Few 7-Membered Rings

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dc.citation.journalTitleThe Journal of Physical Chemistry Cen_US
dc.contributor.authorLi, Xien_US
dc.contributor.authorDeem, Michael W.en_US
dc.date.accessioned2014-07-18T16:55:35Zen_US
dc.date.available2014-07-18T16:55:35Zen_US
dc.date.issued2014en_US
dc.description.abstractKnown zeolite structures have relatively few 7-membered rings. Previous quantum mechanical calculations suggest there is no particular energy penalty for 7-membered rings. Predicted zeolite structures sampled from all possible symmetries also do not explain why there are so few observed 7-membered rings. Here, we analyze the ring size distributions of predicted structures as a function of energy and density. We show that predicted structures with low density, in the range where known zeolites exist, have relatively few 7-membered rings. It appears that the constraint of proximity to the low-density edge of predicted structures is what leads to a low probability of 7-membered rings. These results suggest that low-density predicted structures are similar to known zeolites and of greatest interest as new synthetic targets.en_US
dc.identifier.citationLi, Xi and Deem, Michael W.. "Why Zeolites Have So Few 7-Membered Rings." <i>The Journal of Physical Chemistry C,</i> (2014) American Chemical Society: http://dx.doi.org/10.1021/jp504143r.en_US
dc.identifier.doihttp://dx.doi.org/10.1021/jp504143ren_US
dc.identifier.urihttps://hdl.handle.net/1911/76250en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.en_US
dc.subject.keywordzeolitesen_US
dc.subject.keyword7-ringsen_US
dc.titleWhy Zeolites Have So Few 7-Membered Ringsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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