Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2020-04-20
Major/Subject
Mcode
Degree programme
Language
en
Pages
7
802-808
Series
ChemPhysChem, Volume 21, issue 8
Abstract
Solid gold(I) fluoride remains as an unsynthesized and uncharacterized compound. We have performed a search for potential gold(I) fluoride crystal structures using USPEX evolutionary algorithm and dispersion-corrected hybrid density functional methods. Over 4000 AuF crystal structures have been investigated. Behavior of the AuF crystal structures under pressure was studied up to 25 GPa, and we also evaluated the thermodynamic stability of the hypothetical AuF crystal structures with respect to AuF3, AuF5, and Au3F8. Mixed-valence compound Au3[AuF4] with Au atoms in various formal oxidation states emerged as the thermodynamically most stable AuF species.
Description
Keywords
aurophilicity, density functional calculations, fluorides, gold, structure elucidation
Other note
Citation
Eklund , K , Kuklin , M S , Kraus , F & Karttunen , A J 2020 , ' Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride ' , ChemPhysChem , vol. 21 , no. 8 , pp. 802-808 . https://doi.org/10.1002/cphc.201901070