| People | Locations | Statistics |
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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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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
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article
Thermal and mechanical properties of the clathrate-II Na24Si136
Abstract
Publisher Copyright: © 2022 American Physical Society. ; Thermal expansion, lattice dynamics, heat capacity, compressibility, and pressure stability of the intermetallic clathrate Na24Si136 have been investigated by a combination of first-principles calculations and experimentation. Direct comparison of the properties of Na24Si136 with those of the low-density elemental modification Si136 provide insight into the effects of filling the silicon clathrate framework cages with Na on these properties. Calculations of the phonon dispersion only yield sensible results if the Na atoms in the large cages of the structure are displaced from the cage centers, but the exact nature of off-centering is difficult to elucidate conclusively. Pronounced peaks in the calculated phonon density of states for Na24Si136, absent for Si136, reflect the presence of low-energy vibrational modes associated with the guest atoms, in agreement with prior inelastic neutron-scattering experiments and reflected in marked temperature dependence of the guest atom atomic displacement parameters determined by single-crystal x-ray diffraction. The bulk modulus is only weakly influenced by filling the Si framework cages with Na, whereas the phase stability under pressure is significantly enhanced. The room-temperature linear coefficient of thermal expansion (CTE) is nearly a factor of 3 greater for Na24Si136 compared to Si136. Negative thermal expansion (NTE), observed in Si136 below 100 K, is noticeably absent in Na24Si136. In contrast to Si136, the thermal expansion behavior in Na24Si136 is relatively well described by the conventional Grüneisen-Debye model in the temperature range of 10-700 K. First-principles calculations in the quasiharmonic approximation correctly predict an increase in high-temperature CTE with Na loading, although the increase is less than observed in experiment. The calculations also fail to capture the absence of NTE in Na24Si136, perhaps due to anharmonic effects and/or inadequateness of the ordered structural model. ...