Structure and hydrogen dynamics of pure and Ti-doped sodium alanate
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چکیده
منابع مشابه
First-principles study of Ti-doped sodium alanate surfaces
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate sNaAlH4d, which allows one to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to its vicinity. Molecular dynamics simulations suggest that the most likely pro...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.70.060101