dc.contributor.author
Kanaki, Elisavet
dc.contributor.author
Sansone, Giuseppe
dc.contributor.author
Maschiob. Lorenzo
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2018-06-08T07:15:48Z
dc.date.available
2016-01-16T15:22:41.238Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/17508
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-21392
dc.description.abstract
We have performed periodic density functional and periodic local MP2
calculations for the adsorption of hydrogen fluoride and water on the four low
index surfaces (001), (100), (101) and (110) of magnesium fluoride. While the
adsorption of HF is described well using B3LYP, MP2 is required for a good
description of the adsorption of H2O. Post-optimization dispersion corrections
of B3LYP are found to consistently overestimate the adsorption energy. The
coordination of surface cations, the presence of hydroxyls on the surface, as
well as the coverage appear to play an equally important role in the
adsorption.
de
dc.format.extent
7 Seiten
dc.rights.uri
http://creativecommons.org/licenses/by-nc/3.0/
dc.subject.ddc
500 Naturwissenschaften und Mathematik::570 Biowissenschaften; Biologie::572 Biochemie
dc.title
The effect of electron correlation on the adsorption of hydrogen fluoride and
water on magnesium fluoride surfaces
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Phys.Chem.Chem.Phys., 2015, 17, 18722
dcterms.bibliographicCitation.doi
10.1039/c5cp02017d
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1039/c5cp02017d
refubium.affiliation
Biologie, Chemie, Pharmazie
de
refubium.funding
OpenAccess Publikation in Allianzlizenz
refubium.funding.id
Au-015067
refubium.mycore.fudocsId
FUDOCS_document_000000023726
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000005846
dcterms.accessRights.openaire
open access
