biostudies-literatureGuo JJNational Basic Research Program of ChinaNatural Science Foundation of Hebei ProvinceDepartment of Education of Hebei ProvinceNational Natural Science Foundation of China8303-8308https://www.ebi.ac.uk/biostudies/studies/S-EPMC9049906biostudies-literatureUnknown10(14)A stable core-shell volleyball-like structure of B₁₂@Li₂₀Al₁₂ has been proposed using first-principles calculations. This structure with <i>T</i> _h symmetry is constructed with a core structure of <i>I</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@Li₂₀AlRSC advancesB₁₂-containing volleyball-like molecule for hydrogen storage.PMC9049906QN2017086U1331116A2018205174112740892011CB606401Liu YGuo JJZhao HYWang JfalseB₁₂-containing volleyball-like molecule for hydrogen storage.A stable core-shell volleyball-like structure of B₁₂@Li₂₀Al₁₂ has been proposed using first-principles calculations. This structure with <i>T</i> _h symmetry is constructed with a core structure of <i>I</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@Li₂₀Al2020-01-01T00:00:00Z2020 Feb2025-04-25T22:55:02.165Z2025-04-06T09:14:37.118ZS-EPMC90499063549782510.1039/c9ra10491g