| Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg. | |
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MedLine Citation:
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PMID: 23032253 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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The adsorption energies of small molecules in nanoporous materials are often determined by isotherm measurements. The nature of the interaction and the response of the host material, however, can best be studied by spectroscopic methods. We show here that infrared absorption and Raman spectroscopy measurements together with density functional theory calculations, utilizing the novel van der Waals density functional vdW-DF, constitute a powerful approach to studying the weak van der Waals interactions associated with the incorporation of small molecules in these materials. In particular, we show how vdW-DF assists the interpretation of the vibrational spectroscopy data to uncover the binding sites and energies of these molecules, including the subtle dependence on loading of the IR asymmetric stretch mode of CO(2) when adsorbed in MOF-74-Mg. To gain a better understanding of the adsorption mechanism of CO(2) in MOF-74-Mg, the results are compared with CO within MOF-74-Mg. |
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Authors:
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Nour Nijem; Pieremanuele Canepa; Lingzhu Kong; Haohan Wu; Jing Li; Timo Thonhauser; Yves J Chabal |
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Publication Detail:
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Type: Journal Article Date: 2012-10-03 |
Journal Detail:
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Title: Journal of physics. Condensed matter : an Institute of Physics journal Volume: 24 ISSN: 1361-648X ISO Abbreviation: J Phys Condens Matter Publication Date: 2012 Oct |
Date Detail:
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Created Date: 2012-10-04 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101165248 Medline TA: J Phys Condens Matter Country: England |
Other Details:
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Languages: eng Pagination: 424203 Citation Subset: IM |
Affiliation:
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Department of Materials Science and Engineering, University of Texas at Dallas, TX 75080, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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