Logo of Humboldt-Universität zu BerlinLogo of Humboldt-Universität zu Berlin
edoc-Server
Open-Access-Publikationsserver der Humboldt-Universität
de|en
Header image: facade of Humboldt-Universität zu Berlin
View Item 
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.
All of edoc-ServerCommunity & CollectionTitleAuthorSubjectThis CollectionTitleAuthorSubject
PublishLoginRegisterHelp
StatisticsView Usage Statistics
All of edoc-ServerCommunity & CollectionTitleAuthorSubjectThis CollectionTitleAuthorSubject
PublishLoginRegisterHelp
StatisticsView Usage Statistics
View Item 
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
2017-04-21Zeitschriftenartikel DOI: 10.3390/molecules22040663
On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF
Kaawar, Zeinab
Mahn, Stefan
Kemnitz, Erhard cc
Paulus, Beate
Mathematisch-Naturwissenschaftliche Fakultät
We 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.
Files in this item
Thumbnail
molecules-22-00663.pdf — Adobe PDF — 41.15 Mb
MD5: 74ad5da3dd5913452c85410ae470a116
Cite
BibTeX
EndNote
RIS
(CC BY 4.0) Attribution 4.0 International(CC BY 4.0) Attribution 4.0 International
Details
DINI-Zertifikat 2019OpenAIRE validatedORCID Consortium
Imprint Policy Contact Data Privacy Statement
A service of University Library and Computer and Media Service
© Humboldt-Universität zu Berlin
 
DOI
10.3390/molecules22040663
Permanent URL
https://doi.org/10.3390/molecules22040663
HTML
<a href="https://doi.org/10.3390/molecules22040663">https://doi.org/10.3390/molecules22040663</a>