کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1504382 1510986 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
چکیده انگلیسی


• Reduction of the strong ionic character of MgH2 by transition metals substitutions.
• Trirutile host structure helps selectively modifying the Mg versus T environments.
• Gradual decrease of H charge from −.82 to −.02e due to T.

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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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 36, October 2014, Pages 47–51
نویسندگان
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