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  Characterising MgF2 surfaces with CO adsorption calculations

Huesges, Z., Muller, C., Paulus, B., Hough, C., Harrison, N., & Kemnitz, E. (2013). Characterising MgF2 surfaces with CO adsorption calculations. Surface Science, 609, 73-77. doi:10.1016/j.susc.2012.11.004.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1F16-6 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-1388-F
Genre: Journal Article

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Huesges, Z.1, Author              
Muller, C., Author
Paulus, B., Author
Hough, C., Author
Harrison, N., Author
Kemnitz, E., Author
Affiliations:
1Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863462              

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 Abstract: We have characterised the Lewis acidity of unsaturated surface cations of MgF2 crystals using periodic calculations at the B3LYP level. The relative importance of low index surfaces was determined by calculating surface energies, and these surfaces were then probed by CO adsorption. We found that a MgF2 microcrystal should expose mainly (110), (100) and (101) surfaces in which the undercoordinated cations are fivefold coordinated. The adsorption energies and CO stretching frequencies are discussed with respect to the coordination number of surface cations and the stability of the surfaces and are compared to IR spectra from the literature. (C) 2012 Elsevier B.V. All rights reserved.

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Language(s): eng - English
 Dates: 2013-03-12
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 667524
ISI: 000315609200013
DOI: 10.1016/j.susc.2012.11.004
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Title: Surface Science
Source Genre: Journal
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Pages: - Volume / Issue: 609 Sequence Number: - Start / End Page: 73 - 77 Identifier: ISSN: 0039-6028