693.932 PEOPLE
| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Karttunen, Antti J.
Aalto University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (40/40 displayed)
- 2024[Br4F21]− - a unique molecular tetrahedral interhalogen ion containing a μ4-bridging fluorine atom surrounded by BrF5 moleculescitations
- 2024Dedoping of Carbon Nanotube Networks Containing Metallic Clusters and Chloridecitations
- 2024Chemical Bonding and Crystal Structure Schemes in Atomic/Molecular Layer Deposited Fe-Terephthalate Thin Filmscitations
- 2024Enhancing electrocatalytic activity in metallic thin films through surface segregation of carboncitations
- 2024Ba12[BN2]6.67H4: A Disordered Anti‐Skutterudite filled with Nitridoborate Anionscitations
- 2024Massive reduction in lattice thermal conductivity and strongly enhanced thermoelectric properties in Ge- and Se-doped CoSbScitations
- 2023Elastic Properties of Binary d-Metal Oxides Studied by Hybrid Density Functional Methodscitations
- 2023Enhancing electrocatalytic activity in metallic thin films through surface segregation of carboncitations
- 2023Overcoming the Sticking Point: Electrical Conductivity of Carbon Nanotube Networks Containing 3d Metalscitations
- 2022Photochemistry with ClF3 – An Access to [ClOF2]+ Saltscitations
- 2022Thermal and mechanical properties of the clathrate-II Na24Si136citations
- 2022Expanding the hydride chemistry: antiperovskites A3MO4H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydridescitations
- 2022Bromine Pentafluoride BrF5, the Formation of [BrF6]− Salts, and the Stereochemical (In)activity of the Bromine Lone Pairscitations
- 2022p-type to n-type conductivity transition in thermoelectric CoSbScitations
- 2022Bridging the Junction: Electrical Conductivity of Carbon Nanotube Networkscitations
- 2021DFT-Guided Crystal Structure Redetermination and Lattice Dynamics of the Intermetallic Actinoid Compound UIrcitations
- 2021Emergence of Metallic Conductivity in Ordered One-Dimensional Coordination Polymer Thin Films upon Reductive Dopingcitations
- 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
- 2020Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloyscitations
- 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
- 2019Silicon clusters with six and seven unsubstituted verticescitations
- 2019Evolutionary Algorithm-Based Crystal Structure Prediction for Copper (I) Fluoridecitations
- 2019Crystal Structures of α- And β-Nitrogen Trifluoridecitations
- 2019Silicon clusters with six and seven unsubstituted vertices: Via a two-step reaction from elemental siliconcitations
- 2019An Unprecedented Fully H–-Substituted Phosphate Hydride Sr5(PO4)3H Expanding the Apatite Familycitations
- 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
- 2018Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2citations
- 2018Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2: Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methodscitations
- 2018Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theorycitations
- 2016Substantially enhanced Raman signal for inorganic-organic nanocomposites by ALD-TiO2 cappingcitations
- 2012Modulation of Metallophilic Bondscitations
- 2012Soluble Zintl Phases A(14)ZnGe(16) (A=K, Rb) Featuring [(eta(3)-Ge-4) Zn(eta(2)-Ge-4)](6-) and [Ge-4](4-) Clusters and the Isolation of [(MesCu)(2)(eta(3),eta(3)-Ge-4)](4-)citations
- 2012Intensely Luminescent Homoleptic Alkynyl Decanuclear Gold(I) Clusters and Their Cationic Octanuclear Phosphine Derivativescitations
- 2012Uranyl Halides from Liquid Ammoniacitations
- 2011The Complex Amide K-2[Zr(NH2)(6)]citations
- 2011Bulk Synthesis and Structure of a Microcrystalline Allotrope of Germanium (m-allo-Ge)citations
- 2011Preparation of copper-silicon dioxide nanoparticles with chemical vapor synthesiscitations
- 2010Synthesis, structure, and electronic properties of 4H-germaniumcitations
Places of action
| Organizations | Location | People |
|---|
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.