| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5422630 | Surface Science | 2013 | 5 Pages |
Abstract
⺠DFT calculations on the Lewis acidity of unsaturated surface cations of MgF2 crystals ⺠MgF2 exposes mainly (110), (100) and (101) surfaces with only 5-fold coordinated cations. ⺠Surfaces that contain also 4-fold coordinated cations - (001) and (111) - are less stable. ⺠Lewis acidity of 5- and 4-fold coordinated cations is probed by CO adsorption. ⺠Calculated frequencies give insights into the complex IR pattern of high-surface MgF2.
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Authors
Zita Huesges, Carsten Müller, Beate Paulus, Christine Hough, Nicholas Harrison, Erhard Kemnitz,