Ab initio study of MgH 2 : Destabilizing effects of selective substitutions by transition metals
Solid State Sciences(2014)
摘要
The strong ionicity of H within rutile MgH2 is reduced by selective substitution of Mg by T (=Fe, Co, Ni, Pd, Pt) using trirutile super-structure host TMg2H6. These novel model systems, as computed in the quantum mechanical framework of density functional theory, showed a gradual decrease of the charges carried by H down to −0.02e improving the use of MgH2 for applications.
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关键词
A. Intermetallic,C. Interstitial content,D. Bonding,D. Electronic structure calculation
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