dc.contributor.author
Pandharkar, Riddhish
dc.contributor.author
Becker, Christian
dc.contributor.author
Budau, Johannes Horst
dc.contributor.author
Kaawar, Zeinab
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2018-11-23T10:07:21Z
dc.date.available
2018-11-23T10:07:21Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/23248
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-1040
dc.description.abstract
By applying first principles density functional theory (DFT) methods, different metal fluorides and their surfaces have been characterized. One of the most investigated metal fluorides is AlF3 in different polymorphs. Its chloride-doped analogon AlClxF3−x (ACF) has recently attracted much attention due to its application in catalysis. After presenting a summary of different first-principle studies on the bulk and surface properties of different main group fluorides, we will revisit the problem of the stability of different α -AlF3 surfaces and extend the investigation to chloride-doped counterparts to simulate the surface properties of amorphous ACF. For each material, we have considered ten different surface cuts with their respective terminations. We found that terminations of ( 011¯0 ) and ( 112¯0 ) yield the most stable surfaces for α -AlF3 and for the chlorine substituted surfaces. A potential equilibrium shape of the crystal for both α -AlF3 and ACF is visualized by a Wulff construction. View Full-Text
en
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
DFT calculations
en
dc.subject
metal fluorides
en
dc.subject
surface energies
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::570 Biowissenschaften; Biologie::572 Biochemie
dc.title
A Computational Study of AlF3 and ACF Surfaces
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
124
dcterms.bibliographicCitation.doi
10.3390/inorganics6040124
dcterms.bibliographicCitation.journaltitle
Inorganics
dcterms.bibliographicCitation.number
4
dcterms.bibliographicCitation.volume
6
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.note.author
Der Artikel wurde in einer reinen Open-Access-Zeitschrift publiziert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.issn
2304-6740