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

Kim Eklund, Mikhail S. Kuklin, Florian Kraus, Antti J. Karttunen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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.

Original languageEnglish
JournalChemPhysChem
DOIs
Publication statusAccepted/In press - 1 Jan 2020
MoE publication typeA1 Journal article-refereed

Keywords

  • aurophilicity
  • density functional calculations
  • fluorides
  • gold
  • structure elucidation

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  • Projects

    ATOM-THERMOX: Atomistic Thermal Engineering of Metal Oxides (ATOM-THERMOX)

    Karttunen, A., Kuklin, M., Albrecht, E., Mattila, N., Linnera, J. & Hellsten, N.

    01/09/201831/08/2022

    Project: Academy of Finland: Other research funding

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