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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...
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