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

Kim Eklund; Mikhail S. Kuklin; Florian Kraus; Antti J. Karttunen

doi:10.1002/cphc.201901070

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

University of Marburg

Research output: Contribution to journal › Article › Scientific › peer-review

8 Citations (Scopus)

218 Downloads (Pure)

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 language	English
Pages (from-to)	802-808
Number of pages	7
Journal	ChemPhysChem
Volume	21
Issue number	8
DOIs	https://doi.org/10.1002/cphc.201901070
Publication status	Published - 20 Apr 2020
MoE publication type	A1 Journal article-refereed

Keywords

aurophilicity
density functional calculations
fluorides
gold
structure elucidation

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10.1002/cphc.201901070

CHEM_Eklund et al_2020_Evolutionary Algorithm-based_ChemPhysChemAccepted author manuscript, 2.94 MBLicence: CC BY-NC

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title = "Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride",

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.",

keywords = "aurophilicity, density functional calculations, fluorides, gold, structure elucidation",

author = "Kim Eklund and Kuklin, {Mikhail S.} and Florian Kraus and Karttunen, {Antti J.}",

year = "2020",

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language = "English",

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T1 - Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride

AU - Eklund, Kim

AU - Kuklin, Mikhail S.

AU - Kraus, Florian

AU - Karttunen, Antti J.

PY - 2020/4/20

Y1 - 2020/4/20

N2 - 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.

AB - 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.

KW - aurophilicity

KW - density functional calculations

KW - fluorides

KW - gold

KW - structure elucidation

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

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Keywords

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

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

Abstract

Keywords

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

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