Abstract
The thermodynamical stability of 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 kJ/mol without the zero-point energy corrections for α - and β -Al(BH 4) 3, respectively, which are made up of discrete molecular Al(BH 4) 3 units. 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 Al(BH 4) 3 molecules in the solid phases. It is confirmed that 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 [Y. Nakamori, K. Miwa, A. Ninomiya, H.-W. Li, N. Ohba, S. Towata, A. Züttel, S. Orimo, Phys. Rev. B 74 (2006) 045126].
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