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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/41877
Record Status
Checked
Record Id
41877
Title
Investigating the Lewis acidity of aluminium fluoride surfaces
Contributors
CL Bailey (STFC Daresbury Lab.)
,
S Mukhopadhyay
,
A Wander (STFC Daresbury Lab.)
,
NM Harrison (STFC Daresbury Lab.)
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
Funding Information
Related Research Object(s):
Licence Information:
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
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