Refine my results

Document type


Specific Collection



    Université de Fribourg

    First-principles study on the stability of intermediate compounds of LiBH₄

    Ohba, Nobuko ; Miwa, Kazutoshi ; Aoki, Masakazu ; Noritake, Tatsuo ; Towata, Shin-ichi ; Nakamori, Yuko ; Orimo, Shin-ichi ; Züttel, Andreas

    In: Physical Review B, 2006, vol. 74, p. 075110

    We report the results of the first-principles calculation on the intermediate compounds of LiBH₄. The stability of LiB₃H₈ and Li₂BnHn (n=5–12) has been examined with the ultrasoft pseudopotential method based on the density-functional theory. Theoretical prediction has suggested that monoclinic Li₂B₁₂H₁₂ is the most stable among...

    Université de Fribourg

    Correlation between thermodynamical stabilities of metal borohydrides and cation electronegativites: First-principles calculations and experiments

    Nakamori, Yuko ; Miwa, Kazutoshi ; Ninomiya, Akihito ; Li, Haiwen ; Ohba, Nobuko ; Towata, Shin-ichi ; Züttel, Andreas ; Orimo, Shin-ichi

    In: Physical Review B, 2006, vol. 74, p. 045126

    The thermodynamical stabilities for the series of metal borohydrides M(BH₄)n (M=Li, Na, K, Cu, Mg, Zn, Sc, Zr, and Hf; n=1–4) have been systematically investigated by first-principles calculations. The results indicated that an ionic bonding between Mⁿ⁺ cations and [BH₄]⁻ anions exists in M(BH₄)n, and the charge...

    See also: similar author names
    3 Nakamori, Y.