LiBeH₃

Density functional theory calculations within the generalized-gradient approximation are used to establish the ground-state structure, equilibrium structural parameters, and electronic structure for MBeH₃ phases. From the 24 structural arrangements used as inputs for structural optimization calculations, the ground-state crystal structures of MBeH₃ phases have been predicted. At ambient conditions, LiBeH₃ and NaBeH₃ crystallize with perovskite-related orthorhombic and cubic structures, respectively. The remaining phases KBeH₃, RbBeH₃, and CsBeH₃ crystalize in a monoclinic structure. In the predicted phases one can store up to 15.93 wt % of hydrogen. The formation energy for the MBeH₃ phases have been investigated along different reaction pathways. The electronic structures reveal that all these phases are insulators with estimated band gaps varying between 1.79 and 3.44 eV. 

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