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 2011 

2011

  • Structural and vibrational properties of Ca2FeH6 and Sr2RuH6
    , , , S. Gomes, G. Renaudin and K. Yvon
    Journal of Physics and Chemistry of Solids, 72 (2011), p286-289
    Keywords: hydrogen storage materials; DFT calculations; lattice vibrations
    DOI:10.1016/j.jpcs.2011.01.001 | unige:14988 | Abstract | Article PDF
The structural and vibrational properties of the isostructural compounds Ca2FeH6 and Sr2RuH6 are determined by periodic DFT calculations and compared with their previously published experimental crystal structures as well as new experimental vibrational data. The analysis of the vibrational data is extended to the whole series of alkaline-earth iron and ruthenium hydrides A2TH6 (A = Mg,Ca,Sr; T = Fe, Ru) in order to identify correlations between selected frequencies and the T-H bond length. The bulk moduli of Ca2FeH6 and Sr2RuH6 have also been determined within DFT. Their calculated values prove to compare well with the experimental values reported for Mg2FeH6 and several other compounds of this structure.

 2011 

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