Isotopic effect in the ir spectra of highly enriched amorphous silicon dioxide ASiO2 (A – 28, 29, 30)

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Resumo

Amorphous silicon dioxide samples were obtained from silicon of natural isotopic composition, highly enriched silicon–28, –29, –30 with enrichment degrees from 99.29 ± 0.01 to 99.9980 ± 0.0010 at. %, and a mixture of silicon–28 and silicon–30. The samples were characterized by IR spectroscopy. The IR spectra of the samples show a shift of the known absorption bands of valence and strain vibrations for silicon–29 and Si–30 isotopes by 0.1–30.1 cm–1 to the low–frequency region concerning silicon–28. In silicon dioxide, a mixture of silicon–28, –30 isotopes, and natural isotopic composition, a deviation from the linear dependence of the frequency of vibration of monoisotopic patterns is observed. The positions of absorption band maxima in the model IR spectrum of silicon dioxide were calculated by the DFT method. The obtained results correlate with the experimental data with high accuracy. The values of the reduced mass and force constant of vibrating groups of atoms in silicon dioxide are determined, and the influence of these factors on the isotopic shift in the IR spectrum of silicon dioxide depending on the type of vibrations is established.

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Sobre autores

K. Shumovskaya

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

Autor responsável pela correspondência
Email: ignatova@ihps-nnov.ru
Rússia, 49 Tropinin Street, Nizhny Novgorod, 603951

М. Komshina

G.G. Devyatykh Institute of Chemistry of High Purity Substances RAS; Lobachevsky State University (National Research University)

Email: ignatova@ihps-nnov.ru
Rússia, 49 Tropinin Street, Nizhny Novgorod, 603951; 23 Gagarin Ave., Nizhny Novgorod, 603022

M. Sukhanov

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

Email: ignatova@ihps-nnov.ru
Rússia, 49 Tropinin Street, Nizhny Novgorod, 603951

S. Plekhovich

Lobachevsky State University (National Research University)

Email: ignatova@ihps-nnov.ru
Rússia, 23 Gagarin Ave., Nizhny Novgorod, 603022

A. Plekhovich

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

Email: ignatova@ihps-nnov.ru
Rússia, 49 Tropinin Street, Nizhny Novgorod, 603951

P. Otopkova

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

Email: ignatova@ihps-nnov.ru
Rússia, 49 Tropinin Street, Nizhny Novgorod, 603951

O. Troshin

G.G. Devyatykh Institute of Chemistry of High Purity Substances RAS; Lobachevsky State University (National Research University)

Email: ignatova@ihps-nnov.ru
Rússia, 49 Tropinin Street, Nizhny Novgorod, 603951; 23 Gagarin Ave., Nizhny Novgorod, 603022

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2. Fig. 1. X-ray diffraction pattern of amorphous silicon dioxide of different isotopic composition

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3. Fig. 2. Thermogram of amorphous silicon dioxide of natural isotopic composition

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4. Fig. 3. IR spectra of amorphous silicon dioxide of different isotopic composition

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5. Fig. 4. Normalized IR spectra of amorphous isotopically enriched silicon dioxide and silicon dioxide of natural isotopic composition

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6. Fig. 5. Decomposition of the absorption spectra of the obtained silicon dioxide according to Gauss using 28SiO2 as an example

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7. Fig. 6. SiO2 structural units optimized by DFT/uB3LYP/6–311g++G(3d2f,3p2d) method

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8. Fig. 7. A fragment of the SiO2 molecule optimized using the obtained structural units by the DFT/uB3LYP/6–311g++G(3d2f,3p2d) method.

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9. Fig. 8. A fragment of the SiO2 molecule optimized using the obtained structural units by the DFT/uB3LYP/6–311g++G(3d2f,3p2d) method.

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10. Fig. 9. Calculated IR spectra of amorphous silicon dioxide of different isotopic composition, obtained by the DFT/uB3LYP/6–311g++G(3d2f,3p2d) method. Scale factor – 0.91, FWHM = 12 cm–1

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11. Fig. 10. Vector notation of vibrations of silicon dioxide atoms determined by the DFT/rwb97xd/lanl2d method

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12. Fig. 11. Dependences of the frequencies of valence symmetric vibrations obtained from experimental data, theoretically predicted and calculated by the DFT method, on the reciprocal value of the reduced mass of silicon dioxide of different isotopic composition

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13. Fig. 12. Dependences of the frequency of valence symmetric vibrations on the reciprocal value of the reduced mass in samples of monoisotopic silicon dioxide and a mixture of isotopes

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