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ENDOR Investigation of H 1 0 (Li) Centres in KCl
Author(s) -
Heder G.,
Spaeth J. M.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221250212
Subject(s) - hydrogen , chemistry , interstitial defect , electron paramagnetic resonance , hydrogen atom , molecule , paramagnetism , crystallography , atom (system on chip) , atomic physics , doping , nuclear magnetic resonance , physics , condensed matter physics , group (periodic table) , organic chemistry , computer science , embedded system
In KCl doped with Li + recently a new paramagnetic hydrogen centre has been observed. From the ESR spectrum it was described to be a (LiH) + molecule occupying a cation site with a Li + –H 0 separation of 1.44 Å. Below 70 K it is frozen‐in along [111], at higher temperatures it undergoes a rapid reorientational motion. Using ENDOR now the shf interactions of the hydrogen electron with three equivalent Cl and one Li neighbour nuclei are determined precisely at 25 and 41 K and the ESR analysis essentially is confirmed. A theoretical calculation of the shf interactions shows, however, that the centre is not a (LiH) + molecule. It is rather a perturbed interstitial atomic hydrogen centre (H i 0 (Li) centre) with a Li + –H 0 separation of 2.17 Å, where the hydrogen atom is displaced from the interstitial site by about \documentclass{article}\pagestyle{empty}\begin{document}$ (1/4)\sqrt 3 d_0 $\end{document} d 0 ( d 0 lattice spacing) towards the cation site.