In: Chemistry – A European Journal, 2015, vol. 21, no. 9, p. 3716–3726
In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp−) metal complexes, namely [VTpCl]+, [CrTpCl]+, [MnTpCl]+, [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl]+, [CrTpCl]+, [CoTpCl], and [NiTpCl]...
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In: Monatshefte für Chemie - Chemical Monthly, 2013, vol. 144, no. 6, p. 817–823
Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C₆₀), the fullerene ion C₆₀ ¹⁰⁺, and the Jahn–Teller active fullerene anion C₆₀ ⁻ and cation C₆₀ ⁺. Positioning a ³He nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, ³He NMR chemical...
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In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 33, p. 13902–13910
Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4fⁿ → 4fⁿ⁻¹5d¹ transitions in rare earth compounds and apply it for the characterization of the 4f² → 4f¹5d¹ transitions in the quantum cutter Cs₂KYF₆:Pr³⁺ with the elpasolite structure type. The methodological advances are relevant for the analysis and prospection of...
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In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243
The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...
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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: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031
Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...
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In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 24, p. 12282–12290
We discuss the applicability of the Angular Overlap Model (AOM) to evaluate the electronic structure of lanthanide compounds, which are currently the subject of incredible interest in the field of luminescent materials. The functioning of phosphors is well established by the f–d transitions, which requires the investigation of both the ground 4fn and excited 4fn−15d1 electron configurations...
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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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In: Chemical Physics Letters, 2013, vol. 588, p. 260–266
We present a recipe for the calculation of the optical properties of Ce³⁺-doped systems. The model implies the use of ligand field phenomenology in conjunction with Density Functional Theory (DFT). The particular procedures enable the reliable prediction of the 4f¹ → 4f⁰5d¹ transitions in Cs₂NaYCl₆:Ce³⁺. The analysis of the doping of Ce³⁺ into the host is accomplished by band...
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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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