In: Inorganic Chemistry, 2016, vol. 55, no. 14, p. 6853–6860
Detailed experimental data on UPO₄Cl comprising single-crystal UV/vis/NIR spectra and temperature-dependent magnetic susceptibilities form the basis for the investigation of the electronic structure of the U⁴⁺ cation in UPO₄Cl. For modeling of the observed physical properties the angular overlap model (AOM) was successfully employed. The computations were performed using the...
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In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 19, p. 13196–13208
The Yb²⁺-doped perovskite derivatives CsMX₃ (M = Ca and Sr; X = Cl, Br, and I) are ideal systems for obtaining a detailed insight into the structure–luminescence relationship of divalent lanthanides. The investigation of the respective photoluminescence properties yielded two emission bands in the violet and blue spectral range for all compounds, which are assigned to the spin-allowed...
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In: Inorganic Chemistry, 2015, vol. 54, no. 17, p. 8319–8326
The most efficient way to provide domestic lighting nowadays is by light-emitting diodes (LEDs) technology combined with phosphors shifting the blue and UV emission toward a desirable sunlight spectrum. A route in the quest for warm-white light goes toward the discovery and tuning of the lanthanide-based phosphors, a difficult task, in experimental and technical respects. A proper theoretical...
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In: Molecular Physics, 2015, vol. 113, no. 13-14, p. 1712-1727
A series of computational experiments performed with various methods belonging to wave-function and density functional theories approaches the issue of bonding regime and exchange coupling in the title compounds. Gd₂@C₈₀ is computed with a very weak exchange coupling, the sign depending on the method, while Gd₂@C₇₉N has resulted with a strong coupling and ferromagnetic ground...
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In: Inorganic Chemistry, 2015, vol. 54, no. 11, p. 5504–5511
Single crystals of uranium(IV)-containing A₂USi₆O₁₅ (A = K, Rb) were grown using the flux growth method. The two compounds crystallize in a new structure type related to Cs₂USi₆O₁₅. K₂USi₆O₁₅ exhibits an interesting crystal-to-crystal transition, which is accompanied by an intense color change. Magnetic properties are reported for A₂USi₆O₁₅ and differ from other...
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In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 14, p. 9116–9125
We present a theoretical work detailing the electronic structure and the optical properties of (PrF₈)⁵⁻ embedded in LiYF₄, complementing the insight with data that are not available by experimental line. The local distortions due to the embedding of the lanthanide ion in the sites occupied in the periodic lattice by smaller yttrium centres, not detectable in regular X-ray analyses, are...
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In: Chemical Physics Letters, 2015, vol. 622, p. 120–123
The theoretical rationalization of the open-shell 4f and 5d configuration of Eu²⁺ is by far not trivial because it involves a non-standard version of ligand field theory, based on a two-shell Hamiltonian. Here we present our methodology based on ligand field theory, taking the system CsCaBr₃:Eu²⁺ as a case study with an octahedral coordination sphere of Eu²⁺. The ligand field,...
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In: Chemical Physics Letters, 2015, vol. 620, p. 29–34
In this work, we predict and measure the optical behaviour of Pr³⁺ in different binary and ternary fluorides. We use a validated model based on Ligand Field Theory and Density Functional Theory to calculate the multiplet energy levels arising from the ground [Xe]4f² and excited [Xe]4f¹5d¹ electron configurations of Pr³⁺ in its chemical environment. Moreover, the luminescence spectra of...
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In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 23, p. 11337–11348
Considering the DySc₂N@C₈₀ system as a prototype for Single Ion Magnets (SIMs) based on endohedral fullerenes, we present methodological advances and state-of-the art computations analysing the electronic structure and its relationship with the magnetic properties due to the Dy(III) ion. The results of the quantum chemical calculations are quantitatively decrypted in the framework of ligand...
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In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 28, p. 14625–14634
We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We...
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