Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride
| dc.contributor | Aalto-yliopisto | fi |
| dc.contributor | Aalto University | en |
| dc.contributor.author | Eklund, Kim | en_US |
| dc.contributor.author | Kuklin, Mikhail S. | en_US |
| dc.contributor.author | Kraus, Florian | en_US |
| dc.contributor.author | Karttunen, Antti J. | en_US |
| dc.contributor.department | Department of Chemistry and Materials Science | en |
| dc.contributor.groupauthor | Inorganic Materials Modelling | en |
| dc.contributor.organization | University of Marburg | en_US |
| dc.date.accessioned | 2021-01-25T10:15:54Z | |
| dc.date.available | 2021-01-25T10:15:54Z | |
| dc.date.embargo | info:eu-repo/date/embargoEnd/2021-01-10 | en_US |
| dc.date.issued | 2020-04-20 | en_US |
| dc.description.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. | en |
| dc.description.version | Peer reviewed | en |
| dc.format.extent | 7 | |
| dc.format.mimetype | application/pdf | en_US |
| dc.identifier.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 | en |
| dc.identifier.doi | 10.1002/cphc.201901070 | en_US |
| dc.identifier.issn | 1439-4235 | |
| dc.identifier.issn | 1439-7641 | |
| dc.identifier.other | PURE UUID: a332fb4b-60c2-422c-aab3-eeb7c3e701e9 | en_US |
| dc.identifier.other | PURE ITEMURL: https://research.aalto.fi/en/publications/a332fb4b-60c2-422c-aab3-eeb7c3e701e9 | en_US |
| dc.identifier.other | PURE FILEURL: https://research.aalto.fi/files/43442039/CHEM_Eklund_et_al_2020_Evolutionary_Algorithm_based_ChemPhysChem.pdf | |
| dc.identifier.uri | https://aaltodoc.aalto.fi/handle/123456789/102223 | |
| dc.identifier.urn | URN:NBN:fi:aalto-202101251533 | |
| dc.language.iso | en | en |
| dc.publisher | Wiley | |
| dc.relation.fundinginfo | 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. , , , | |
| dc.relation.ispartofseries | ChemPhysChem | en |
| dc.relation.ispartofseries | Volume 21, issue 8, pp. 802-808 | en |
| dc.rights | openAccess | en |
| dc.subject.keyword | aurophilicity | en_US |
| dc.subject.keyword | density functional calculations | en_US |
| dc.subject.keyword | fluorides | en_US |
| dc.subject.keyword | gold | en_US |
| dc.subject.keyword | structure elucidation | en_US |
| dc.title | Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride | en |
| dc.type | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä | fi |
| dc.type.version | acceptedVersion |
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