Photoelectron spectroscopy and electronic structures of β-diketonate complexes of rare-earth elements

Vovna, V. I.; Korochentsev, V. V.; Cherednichenko, A. I.; Shurygin, A. V.

doi:10.1007/s11172-015-1066-4

Cited by 16 publications

(3 citation statements)

References 26 publications

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“…On the other hand, relative intensities of these lines can be sensitive to the ligand field. 19,21,22 Interpretation of photoelectron spectra of lanthanide compounds in the 4f region is another important problem, [23][24][25][26] for which ab initio calculations may be helpful.…”

Section: Introductionmentioning

confidence: 99%

“…31 Ligand-related optical properties have been studied using both semiempirical 31 and ab initio methods. 23,32,33 Tabulated Ln 3+ energy levels combined with multireference treatment of the ligands were used to study the energy transfer pathways in Ln 3+ complexes. [34][35][36] On the other hand, finding an efficient and accurate procedure for the calculation of 4f-4f spectra of lanthanides and actinides in their complexes is an urgent problem.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio calculation of energy levels of trivalent lanthanide ions

Freidzon

Kurbatov

Vovna

2018

Phys. Chem. Chem. Phys.

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The energy levels of Ln3+ ions are known to be only slightly dependent on the ion environment. This allows one to predict the spectra of f-f transitions in Ln3+ complexes using group theory and simple semiempirical models: Russell-Saunders scheme for spin-orbit coupling, ligand-field theory for the splitting of the electronic levels, and Judd-Ofelt parameterization for reproducing the intensity of f-f transitions. Nevertheless, a fully ab initio computational scheme employing no empirical parameterization and suitable for any asymmetrical environment of Ln3+ would be instructive. Here we present such a scheme based on the multireference SA-CASSCF/XMCQPDT2/SO-CASSCF (state-averaged complete active space SCF, quasi-degenerate perturbation theory, and spin-orbit CASSCF) approach for trivalent lanthanide ions from Ce3+ (4f1) to Yb3+ (4f13). To achieve the most accurate results, we analyse the factors that influence the accuracy of the calculation: basis set size, state averaging scheme, effect of the low-spin states on the energy gap between the high-spin states (e.g., effect of triplets on the septet-quintet gaps in f6 or f8 configurations), and radial and angular correlations in the 4f shell. Our calculated energy levels agree well with the experimental values. We have shown that low-lying highest-spin and second-highest spin states are reproduced very well, while for higher-lying states the accuracy of the calculation decreases. The procedure was verified by calculating optical emission spectra of NaYF4:Eu,Tb; YAG:Eu,Tb; and Tb(acac)3bpm (bpm is 2,2'-bipyridine, acac is acetylacetonate, and YAG is yttrium aluminium garnet). For these compounds ligand-field induced electric-dipole transition intensities were calculated.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab initio calculation of energy levels of trivalent lanthanide ions

Freidzon

Kurbatov

Vovna

2018

Phys. Chem. Chem. Phys.

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“…The emission peaks at 545 nm, 586 nm, 591 nm, 621 nm, and 626 nm were observed, corresponding to the 5 D 4 → 7 F 5,4,4,3,3 transitions of Tb 3+ . The emission peaks at 578 nm 586 nm, 591 nm, 615 nm, 621 nm, 626 nm, 652 nm, correspond to the 5 D 0 → 7 F 0,1,1,2,2,2,3 transitions of Eu 3+ 14 . Therefore, there is a superposition of emission spectra between Tb 3+ and Eu 3+ in the range of 586–626 nm.…”

Section: Resultsmentioning

confidence: 98%

Rare earth ion Tb3+ doped natural sodium feldspar (NaAlSi3O8) Luminescent properties and energy transfer

Halmurat

Yusufu

Wang

et al. 2019

Sci Rep

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In this study, Tb3+—doped natural sodium feldspar (NaAlSi3O8) phosphors have been successfully prepared using high−temperature solid—state method with natural sodium feldspar as a substrate. Energy—dispersive X—ray spectrometry analysis (EDX) of NaAlSi3O8 showed that 0.03 wt% of Eu element was present, and elemental distribution mapping analysis showed that the distribution of trace Eu in minerals was aggregated. The crystal structure and luminescence properties of the natural sodium Eu—containing feldspar and synthetic sodium feldspar NaAlSi3O8:Eu3+, Tb3+ phosphors are discussed in detail. The crystal structure analysis of the samples showed that the Na+ in the natural matrix was partly replaced by the doped Tb3+. Studies on the photoluminescence properties of the samples indicate that Eu does not form a luminescent center in the natural mineral, however, the strong characteristic peak of Eu3+ at 615 nm appears after doping with Tb3+ and the peak at 615 nm increases with the increase of Tb3+ concentration. According to the above spectral results, the energy transfer from Tb3+ to Eu3+ is obtained. Through the measurement and analysis of color coordinates, it is found that with the increase of Tb3+ concentration, the luminescence color of the samples can be regulated in the green to red region. NaAlSi3O8:Eu3+ Tb3+ phosphors has potential application value.

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