First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3

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dc.creatorMiwa, Kazutoshi
dc.creatorOhba, Nobuko
dc.creatorNakamori, Yuko
dc.creatorTowata, Shin-ichi
dc.creatorZuttel, Andreas
dc.creatorOrimo, Shin-ichi
dc.date2006-10-31
dc.date.accessioned2026-07-07T07:27:45Z
dc.date.available2026-07-07T07:27:45Z
dc.descriptionThe thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point energy corrections for $α$- and $β$-${\rm Al(BH_4)_3}$, respectively, which are made up of discrete molecular ${\rm Al(BH_4)_3}$ units. It is predicted correctly that the $α$ phase is more stable than the $β$ phase. The energy difference between the solid phases and the isolated molecule is only about 10 kJ/mol. An analysis of the electronic structure also suggests the weak interaction between ${\rm Al(BH_4)_3}$ molecules in the solid phases. It is confirmed that ${\rm Al(BH_4)_3}$ obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in our previous study [Nakamori {\it et al.}, Phys. Rev. B {\bf 74}, 045126 (2006)].
dc.description5 pages, 5 figures, Proceedings of MH2006 (Maui, October 1-6, 2006)
dc.identifierhttps://arxiv.org/abs/cond-mat/0610853
dc.identifierhttp://arxiv.org/abs/cond-mat/0610853
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/117486
dc.subjectMaterials Science
dc.titleFirst-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3
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