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^*

^*Tämän työn vastaava kirjoittaja

University of Marburg

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

10 Sitaatiot (Scopus)

404 Lataukset (Pure)

Abstrakti

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.

Alkuperäiskieli	Englanti
Sivut	802-808
Sivumäärä	7
Julkaisu	ChemPhysChem
Vuosikerta	21
Numero	8
DOI - pysyväislinkit	https://doi.org/10.1002/cphc.201901070
Tila	Julkaistu - 20 huhtik. 2020
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

We thank Dr. Sergei Ivlev (Philipps‐Universität Marburg) for very helpful discussions on binary gold fluorides. The work has been funded by the Academy of Finland (grant no. 317273). Computational resources were provided by CSC, the Finnish IT Center for Science. , , ,

Pääsy asiakirjaan

10.1002/cphc.201901070

CHEM_Eklund et al_2020_Evolutionary Algorithm-based_ChemPhysChemAccepted author manuscript, 2,94 MBLisenssi: CC BY-NC

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Link to publication in Scopus

1 Päättynyt

ATOM-THERMOX: Metallioksidien lämmönjohtavuuden säätäminen atomitasolla (ATOM-THERMOX)
Karttunen, A. (Vastuullinen johtaja), Conley, K. (Projektin jäsen), Linnera, J. (Projektin jäsen), Makara, E. (Projektin jäsen), Hellsten, N. (Projektin jäsen), Kuklin, M. (Projektin jäsen), Albrecht, E. (Projektin jäsen), Mattila, N. (Projektin jäsen), Eklund, K. (Projektin jäsen) & Modi, V. (Projektin jäsen)
01/09/2018 → 31/08/2022
Projekti: Academy of Finland: Other research funding

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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",

month = apr,

day = "20",

doi = "10.1002/cphc.201901070",

language = "English",

volume = "21",

pages = "802--808",

journal = "ChemPhysChem",

issn = "1439-4235",

publisher = "Wiley",

number = "8",

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TY - JOUR

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

UR - https://www.scopus.com/pages/publications/85082322523

U2 - 10.1002/cphc.201901070

DO - 10.1002/cphc.201901070

M3 - Article

AN - SCOPUS:85082322523

SN - 1439-4235

VL - 21

SP - 802

EP - 808

JO - ChemPhysChem

JF - ChemPhysChem

IS - 8

ER -

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

Abstrakti

Rahoitus

Pääsy asiakirjaan

Muut tiedostot ja linkit

Sormenjälki

Projektit

ATOM-THERMOX: Metallioksidien lämmönjohtavuuden säätäminen atomitasolla (ATOM-THERMOX)

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