B₁₂-containing volleyball-like molecule for hydrogen storage.

ABSTRACT: A stable core-shell volleyball-like structure of B₁₂@Li₂₀Al₁₂ has been proposed using first-principles calculations. This structure with T _h symmetry is constructed with a core structure of I _h-B₁₂ and a volleyball-like shell of Li₂₀Al₁₂. Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B₁₂@Li₂₀Al₁₂. The chemical bonding analysis for B₁₂@Li₂₀Al₁₂ 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 B₁₂@Li₂₀Al

SUBMITTER: Guo JJ 

PROVIDER: S-EPMC9049906 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature