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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Kraus, Florian
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2024[Br4F21]− - a unique molecular tetrahedral interhalogen ion containing a μ4-bridging fluorine atom surrounded by BrF5 moleculescitations
- 2022Photochemistry with ClF3 – An Access to [ClOF2]+ Saltscitations
- 2022Bromine Pentafluoride BrF5, the Formation of [BrF6]− Salts, and the Stereochemical (In)activity of the Bromine Lone Pairscitations
- 2021DFT-Guided Crystal Structure Redetermination and Lattice Dynamics of the Intermetallic Actinoid Compound UIrcitations
- 2021Barium bis[tetrafluoridobromate(III)]citations
- 2021Coordination of trivalent lanthanum and cerium, and tetravalent cerium and actinides (An = Th(iv), U(iv), Np(iv)) by a 4-phosphoryl 1H-pyrazol-5-olate ligand in solution and the solid statecitations
- 2021Photochemistry with Chlorine Trifluoride : Syntheses and Characterization of Difluorooxychloronium(V) Hexafluorido(non)metallates(V), [ClOF2][MF6] (M=V, Nb, Ta, Ru, Os, Ir, P, Sb)citations
- 2020Redetermination of the crystal structure of caesium tetrafluoridobromate(III) from single-crystal X-ray diffraction datacitations
- 2020Reactions in Anhydrous Liquid Ammonia : Syntheses and Crystal Structures of [M(NH3)8]I2 (M = Eu, Yb) with Bicapped Trigonal-Prismatic Octaammine Lanthanoid(II) Cations
- 2019Evolutionary Algorithm-Based Crystal Structure Prediction for Copper (I) Fluoridecitations
- 2019Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction datacitations
- 2019Crystal Structures of α- And β-Nitrogen Trifluoridecitations
- 2019Half-metallicity in uranium intermetallicscitations
- 2019Synthesis and Characterization of [Br 3 ][MF 6 ] (M=Sb, Ir), as well as Quantum Chemical Study of [Br 3 ] + citations
- 2019Reactions of KBrF4 with platinum metalscitations
- 2018Redetermination of the crystal structure of K[BrF4] from single-crystal X-ray diffraction datacitations
- 2012Uranyl Halides from Liquid Ammoniacitations
- 2011The Complex Amide K-2[Zr(NH2)(6)]citations
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article
Evolutionary Algorithm-Based Crystal Structure Prediction for Copper (I) Fluoride
Abstract
Despite numerous experimental studies since 1824, the binary copper(I) fluoride remains unknown. A crystal structure prediction has been carried out for CuF using the USPEX evolutionary algorithm and a dispersion‐corrected hybrid density functional method. In total about 5000 hypothetical structures were investigated. The energetics of the predicted structures were also counter‐checked with local second‐order Møller–Plesset perturbation theory. Herein 39 new hypothetical copper(I) fluoride structures are reported that are lower in energy compared to the previously predicted cinnabar‐type structure. Cuprophilic Cu−Cu interactions are present in all the low‐energy structures, leading to ordered Cu substructures such as helical or zig‐zag‐type Cu−Cu motifs. The lowest‐energy structure adopts a trigonal crystal structure with space group P3121. From an electronic point of view, the predicted CuF modification is a semiconductor with an indirect band gap of 2.3 eV.