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          Institute: MPI für Chemische Physik fester Stoffe     Collection: publications 2013     Display Documents



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ID: 667524.0, MPI für Chemische Physik fester Stoffe / publications 2013
Characterising MgF2 surfaces with CO adsorption calculations
Authors:Huesges, Z.; Muller, C.; Paulus, B.; Hough, C.; Harrison, N.; Kemnitz, E.
Language:English
Date of Publication (YYYY-MM-DD):2013-03-12
Title of Journal:Surface Science
Volume:609
Start Page:73
End Page:77
Review Status:not specified
Audience:Not Specified
Abstract / Description: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.
External Publication Status:published
Document Type:Article
Communicated by:Ina Werner
Affiliations:MPI für chemische Physik fester Stoffe
Identifiers:ISI:000315609200013 [ID No:1]
ISSN:0039-6028 [ID No:2]
DOI:10.1016/j.susc.2012.11.004
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