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Persistent URL http://purl.org/net/epubs/work/41877
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Record Id 41877
Title Investigating the Lewis acidity of aluminium fluoride surfaces
Abstract The current study employs state of the art hybrid-exchange density functional theory (DFT) to investigate the Lewis acidic sites on the beta-AlF3 (100) surface. It is shown that the strong Lewis base, NH3, binds to the surface with a binding energy of up to 1.9 eV. This demonstrates that the material is strongly Lewis acidic. We also consider the binding of the weak Lewis base CO to the surface. We calculate the shift in its stretch frequency compared to the gas phase molecule. Shifts are compared to experimental data and are shown to be typical of strong Lewis acidity.
Organisation CSE , CSE-CMSG , STFC
Keywords Materials , Physics , Chemistry
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article IOP Conf Ser 100 (2008): 012009. 10.1088/1742-6596/100/1/012009 2008