The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-delta pyrochlore from DFT calculations and FTIR spectroscopy
Artikel i vetenskaplig tidskrift, 2012

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-delta 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737786]

augmented-wave method

oxides

conducting ca2+-doped la2zr2o7

density-functional theory

molecules

pseudopotentials

frequencies

hydrogen

vibrational

high-temperature

ab-initio

Författare

N. Bork

Karinh Eurenius

Göteborgs universitet

J. Rossmeisl

Christopher Knee

Göteborgs universitet

T. Vegge

Journal of Applied Physics

0021-8979 (ISSN) 1089-7550 (eISSN)

Vol. 112

Ämneskategorier

Kemi

DOI

10.1063/1.4737786