B 12 -containing volleyball-like molecule for hydrogen storage.

A stable core-shell volleyball-like structure of B 12 @Li 20 Al 12 has been proposed using first-principles calculations. This structure with T h symmetry is constructed with a core structure of I h -B 12 and a volleyball-like shell of Li 20 Al 12 . Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B 12 @Li 20 Al 12 . The chemical bonding analysis for B 12 @Li 20 Al 12 is also conducted to confirm its stability and 46 multi-center two-electron σ bonds are observed, which are widely distributed throughout the core-shell structure. For the hydrogen storage capacity of the B 12 @Li 20 Al 12 , our calculated results indicate that about 58 H 2 molecules can be absorbed at most, leading to a gravimetric density of 16.4 wt%. The exceptionally stable core-shell volleyball-like B 12 @Li 20 Al 12 combined with its high hydrogen storage capacity indicates that it can be one of the outstanding hydrogen storage materials of the future.