The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy

Nicolai Christian Bork; K. E. J. Eurenius; Jan Rossmeisl; C. S. Knee; Tejs Vegge

doi:10.1063/1.4737786

The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy

Nicolai Christian Bork, K. E. J. Eurenius, Jan Rossmeisl, C. S. Knee, Tejs Vegge

University of Gothenburg

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Abstract

A combined density functional theory and Fourier transform infrared spectroscopy study of the structure and specific site preference of protons and hydrides in the pyrochlore Sm_1.92Ca_0.08Sn₂O₇-δ is presented. Two protonic sites of particular high stability are identified, both located on O(1) oxygen atoms closely associated with a Ca dopant. Further, the unexpected presence of H_o hydride defects in undoped, oxygen deficient Sm₂Sn₂O₇ is reported. Finally, the stretching frequencies and relative intensities for these and other sites are calculated. The main features of the Fourier transform infrared spectra are hereby resolved.

Original language	English
Journal	Journal of Applied Physics
Volume	112
Issue number	3
Pages (from-to)	033705
ISSN	0021-8979
DOIs	https://doi.org/10.1063/1.4737786
Publication status	Published - 2012

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title = "The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy",

abstract = "A combined density functional theory and Fourier transform infrared spectroscopy study of the structure and specific site preference of protons and hydrides in the pyrochlore Sm1.92Ca0.08Sn2O7-δ is presented. Two protonic sites of particular high stability are identified, both located on O(1) oxygen atoms closely associated with a Ca dopant. Further, the unexpected presence of Ho hydride defects in undoped, oxygen deficient Sm2Sn2O7 is reported. Finally, the stretching frequencies and relative intensities for these and other sites are calculated. The main features of the Fourier transform infrared spectra are hereby resolved.",

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T1 - The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy

AU - Bork, Nicolai Christian

AU - Eurenius, K. E. J.

AU - Rossmeisl, Jan

AU - Knee, C. S.

AU - Vegge, Tejs

PY - 2012

Y1 - 2012

N2 - A combined density functional theory and Fourier transform infrared spectroscopy study of the structure and specific site preference of protons and hydrides in the pyrochlore Sm1.92Ca0.08Sn2O7-δ is presented. Two protonic sites of particular high stability are identified, both located on O(1) oxygen atoms closely associated with a Ca dopant. Further, the unexpected presence of Ho hydride defects in undoped, oxygen deficient Sm2Sn2O7 is reported. Finally, the stretching frequencies and relative intensities for these and other sites are calculated. The main features of the Fourier transform infrared spectra are hereby resolved.

AB - A combined density functional theory and Fourier transform infrared spectroscopy study of the structure and specific site preference of protons and hydrides in the pyrochlore Sm1.92Ca0.08Sn2O7-δ is presented. Two protonic sites of particular high stability are identified, both located on O(1) oxygen atoms closely associated with a Ca dopant. Further, the unexpected presence of Ho hydride defects in undoped, oxygen deficient Sm2Sn2O7 is reported. Finally, the stretching frequencies and relative intensities for these and other sites are calculated. The main features of the Fourier transform infrared spectra are hereby resolved.

U2 - 10.1063/1.4737786

DO - 10.1063/1.4737786

M3 - Journal article

SN - 0021-8979

VL - 112

SP - 033705

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 3

ER -

The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopy

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