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J Phys Condens Matter. 2012 Oct 24;24(42):424203. doi: 10.1088/0953-8984/24/42/424203. Epub 2012 Oct 3.

Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg.

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Department of Materials Science and Engineering, University of Texas at Dallas, TX 75080, USA.


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.

[Indexed for MEDLINE]

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