Quantum-chemical determination of electronic-vibrational characteristics of Nd/Sm/Eu/Gd: Y3Al5O12 structures in ceramics synthesized by laser sintering

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The spatial-structural models of clusters of rare-earth-doped aluminum-yttrium garnet−Nd/Sm/Eu/Gd:YAG−were optimized using the DFT/uB3PW91/SDD method to achieve minimum potential energy. The characteristic bond lengths, angles, charge values, as well as their changes upon substitution of one yttrium atom by Nd3+, Sm3+, Eu3+, Gd3+ ions were determined. The calculation of IR spectra and the correlation of absorption bands of calculated and recorded wave numbers for crystalline YAG and Nd/Sm/Eu/Gd: YAG nanoclusters were performed. The electronic spectrum for Nd/Sm/Eu:YAG models was calculated by the TD-SCF/gen/def2-SVP method. The energies of the levels were determined and the band gap was calculated.

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S. Plekhovich

National Research Lobachevsky State University of Nizhny Novgorod

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Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod

A. Plekhovich

G.G. Devyatykh Institute of High-Purity Substances Chemistry of the RAS

Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod

A. Kut’in

G.G. Devyatykh Institute of High-Purity Substances Chemistry of the RAS

Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod

A. Budruev

National Research Lobachevsky State University of Nizhny Novgorod

Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod

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2. Fig. 1. Crystalline fragment of Y3Al12O29 (a) and cluster of nanocrystal Y7Al9O26, where X: Y, Nd, Sm, Eu, Gd (b).

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3. Fig. 2. IR spectra (a) – calculated by the DFT/uB3LYP/def2-SVP method (scale factor = 0.98 and FWHM = 12 cm–1) and (b) – recorded IR spectrum of YAG obtained by the SLS method.

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4. Fig. 3. Image of the central atom and its environment in accordance with the calculated models corresponding to atoms X = Y, Nd, Sm, Eu, Gd.

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5. Fig. 4. IR spectra of RY6Al9O26 clusters calculated by the DFT/uB3PW91/SDD method, where R = Gd (1), Eu (2), Sm (3), Nd (4). Scale factor – 0.93 and FWHM = 12 cm–1. Shift along the Abs axis – 25, 50%.

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6. Fig. 5. Electronic spectrum of Nd:YAG nanocluster.

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7. Fig. 6. Electronic spectrum of Sm:YAG nanocluster.

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8. Fig. 7. Electronic spectrum of the Eu:YAG nanocluster.

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