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Location and Vibrations of Hydrogen in La 2 C 3 H 1.5
Author(s) -
Auffermann G.,
Auffermann G.,
Simon A.,
Gulden Th.,
Kearley G. J.,
Kearley G. J.,
Ivanov A.
Publication year - 2001
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200103)627:3<307::aid-zaac307>3.0.co;2-e
Subject(s) - deuterium , inelastic neutron scattering , chemistry , lanthanum , physics , raman spectroscopy , crystallography , neutron scattering , neutron , atomic physics , nuclear physics , inorganic chemistry , optics
Abstract We report on the incorporation of hydrogen into La 2 C 3 and on the characterisation of its position. Temperature‐dependent X‐ray investigations show that the hydrogenation process is reversible and the product La 2 C 3 H 1.5 is amorphous. In principle, IR and Raman spectroscopies can provide some structural information, but in the present study, they are of only limited value. Inelastic neutron scattering (INS) has advantages for measuring the H‐vibrations in La 2 C 3 H 1.5 and these are compared with the results of molecular dynamics simulations. A structural model based on published pair‐potentials predicts that hydrogen (or deuterium) occupies the “tetrahedral” holes in the lanthanum sublattice. This model also accounts for the observed vibrational spectra.