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2017-04-21Zeitschriftenartikel DOI: 10.3390/molecules22040663
On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF
dc.contributor.authorKaawar, Zeinab
dc.contributor.authorMahn, Stefan
dc.contributor.authorKemnitz, Erhard
dc.contributor.authorPaulus, Beate
dc.date.accessioned2019-08-06T08:06:30Z
dc.date.available2019-08-06T08:06:30Z
dc.date.issued2017-04-21none
dc.date.updated2019-07-31T10:58:14Z
dc.identifier.urihttp://edoc.hu-berlin.de/18452/21115
dc.description.abstractWe have investigated the bulk and surface properties of the group II metal fluorides CaF 2 , SrF 2 and BaF 2 using periodic density functional theory (DFT) calculations and surface thermodynamics. Our bulk results show that the best agreement with experiment is achieved with the B3LYP and PBE functionals. We determined the relative importance of the low index surfaces in vacuum and found that an fluoride microcrystal exposes only the (111) surface in which the undercoordinated cations are sevenfold coordinated. With methods of ab initio surface thermodynamics, we analyzed the stability of different surfaces under hydrogen fluoride (HF) pressure and determined the presumable shape of the crystals with respect to different HF concentrations and temperatures. In the case of CaF 2 and SrF 2 , the calculated shapes of the crystals agree well with TEM images of fluorolytic sol-gel synthesized nanocrystals at room temperature and high HF concentration.eng
dc.language.isoengnone
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 4.0) Attribution 4.0 Internationalger
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectnanocrystalseng
dc.subjectDFT calculationseng
dc.subjectsurface thermodynamicseng
dc.subjectTEM measurementseng
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftennone
dc.titleOn the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HFnone
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/21115-6
dc.identifier.doi10.3390/molecules22040663none
dc.identifier.doihttp://dx.doi.org/10.18452/20361
dc.type.versionpublishedVersionnone
local.edoc.container-titleMoleculesnone
local.edoc.pages12none
local.edoc.type-nameZeitschriftenartikel
local.edoc.institutionMathematisch-Naturwissenschaftliche Fakultätnone
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
local.edoc.container-publisher-nameMDPInone
local.edoc.container-publisher-placeBaselnone
local.edoc.container-volume22none
local.edoc.container-issue4none
local.edoc.container-firstpage663/1none
local.edoc.container-lastpage663/12none
dc.description.versionPeer Reviewednone
dc.identifier.eissn1420-3049
local.edoc.affiliationKaawar, Zeinab; Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany,none
local.edoc.affiliationMahn, Stefan; Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489 Berlin, Germany,none
local.edoc.affiliationKemnitz, Erhard; Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489 Berlin, Germany,none
local.edoc.affiliationPaulus, Beate; Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany,none

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