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

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Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6). / Zhang, Yingjie; Cejka, Jiff; Karatchevtseva, Irma et al.
In: Journal of Nuclear Materials, Vol. 446, No. 1-3, 31.03.2014, p. 68-72.

Research output: Contribution to journal › Article › peer-review

HarvardHarvard

Zhang, Y, Cejka, J, Karatchevtseva, I, Qin, M, Kong, L, Short, K, Middleburgh, SC & Lurnpkin, GR 2014, 'Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)', Journal of Nuclear Materials, vol. 446, no. 1-3, pp. 68-72. https://doi.org/10.1016/j.jnucmat.2013.11.037

APA

Zhang, Y., Cejka, J., Karatchevtseva, I., Qin, M., Kong, L., Short, K., Middleburgh, S. C., & Lurnpkin, G. R. (2014). Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6). Journal of Nuclear Materials, 446(1-3), 68-72. https://doi.org/10.1016/j.jnucmat.2013.11.037

CBE

Zhang Y, Cejka J, Karatchevtseva I, Qin M, Kong L, Short K, Middleburgh SC, Lurnpkin GR. 2014. Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6). Journal of Nuclear Materials. 446(1-3):68-72. https://doi.org/10.1016/j.jnucmat.2013.11.037

MLA

Zhang, Yingjie et al. "Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)". Journal of Nuclear Materials. 2014, 446(1-3). 68-72. https://doi.org/10.1016/j.jnucmat.2013.11.037

VancouverVancouver

Zhang Y, Cejka J, Karatchevtseva I, Qin M, Kong L, Short K et al. Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6). Journal of Nuclear Materials. 2014 Mar 31;446(1-3):68-72. doi: 10.1016/j.jnucmat.2013.11.037

Author

Zhang, Yingjie ; Cejka, Jiff ; Karatchevtseva, Irma et al. / Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6). In: Journal of Nuclear Materials. 2014 ; Vol. 446, No. 1-3. pp. 68-72.

RIS

TY - JOUR

T1 - Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6)

AU - Zhang, Yingjie

AU - Cejka, Jiff

AU - Karatchevtseva, Irma

AU - Qin, Mengjun

AU - Kong, Linggen

AU - Short, Ken

AU - Middleburgh, Simon C.

AU - Lurnpkin, Gregory R.

PY - 2014/3/31

Y1 - 2014/3/31

N2 - 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) were performed 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 nu(1) (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 the Raman spectra. Thus the presence of Np6+ and Pu6+ in the studied samples was not established. (C) 2013 Elsevier B.V. All rights reserved.

AB - 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) were performed 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 nu(1) (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 the Raman spectra. Thus the presence of Np6+ and Pu6+ in the studied samples was not established. (C) 2013 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.jnucmat.2013.11.037

DO - 10.1016/j.jnucmat.2013.11.037

M3 - Erthygl

VL - 446

SP - 68

EP - 72

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-3

ER -