Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00023272%3A_____%2F14%3A%230002416" target="_blank" >RIV/00023272:_____/14:#0002416 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jnucmat.2013.11.037" target="_blank" >http://dx.doi.org/10.1016/j.jnucmat.2013.11.037</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jnucmat.2013.11.037" target="_blank" >10.1016/j.jnucmat.2013.11.037</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)

Popis výsledku v původním jazyce

Raman spectra of synthetic non-substituted and U/Np/Pu- substituted thorutite (ThTi2O6) samples were collected. Factor group analysis was used to analyse the possible vibration modes. Theoretical simulations based on density functional theory (DFT) wereperformed on both CeTi2O6 and ThTi2O6. All possible vibrational modes for thorutite have been identified and assigned to the measured spectra. The presence and the effect of higher valence of U in thorutite has been discussed and the U-O bond lengths have been calculated by using the measured wavenumbers of nu1 (UO2)2+ symmetric stretching vibrations. The presence of U6+ in uranyl form can be inferred from the wavenumbers of U-O vibrations. Corresponding Np-O and Pu-O vibrations were not observed in theRaman spectra. Thus the presence of Np6+ and Pu6+ in the studied samples was not established.

Název v anglickém jazyce

Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)

Popis výsledku anglicky

Raman spectra of synthetic non-substituted and U/Np/Pu- substituted thorutite (ThTi2O6) samples were collected. Factor group analysis was used to analyse the possible vibration modes. Theoretical simulations based on density functional theory (DFT) wereperformed on both CeTi2O6 and ThTi2O6. All possible vibrational modes for thorutite have been identified and assigned to the measured spectra. The presence and the effect of higher valence of U in thorutite has been discussed and the U-O bond lengths have been calculated by using the measured wavenumbers of nu1 (UO2)2+ symmetric stretching vibrations. The presence of U6+ in uranyl form can be inferred from the wavenumbers of U-O vibrations. Corresponding Np-O and Pu-O vibrations were not observed in theRaman spectra. Thus the presence of Np6+ and Pu6+ in the studied samples was not established.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

DB - Geologie a mineralogie

OECD FORD obor

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Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

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Svazek periodika

446

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

68-72

Kód UT WoS článku

000331662400009

EID výsledku v databázi Scopus

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