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The energetics of helium and hydrogen atoms in β-SiC: an ab

✍ Scribed by Jong Hyun Kim; Yong Duk Kwon; Parlindungan Yonathan; Ikhwan Hidayat; June Gunn Lee; Jung-Hae Choi; Seung-Cheol Lee

Book ID
106394552
Publisher
Springer
Year
2009
Tongue
English
Weight
269 KB
Volume
44
Category
Article
ISSN
0022-2461

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An ab initio study within the density functional theory of the recently described reversible hydrogen storage reaction Mg(NH 2 ) 2 + 2LiH ⇔ Li 2 Mg(NH) 2 + 2H 2 has been conducted. The electronic structure, structural parameters, vibrational spectra, and enthalpies of formation of all the reactants