{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Guo JJ"],"funding":["National Basic Research Program of China","Natural Science Foundation of Hebei Province","Department of Education of Hebei Province","National Natural Science Foundation of China"],"pagination":["8303-8308"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9049906"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(14)"],"pubmed_abstract":["A stable core-shell volleyball-like structure of B<sub>12</sub>@Li<sub>20</sub>Al<sub>12</sub> has been proposed using first-principles calculations. This structure with <i>T</i> <sub>h</sub> symmetry is constructed with a core structure of <i>I</i> <sub>h</sub>-B<sub>12</sub> and a volleyball-like shell of Li<sub>20</sub>Al<sub>12</sub>. Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B<sub>12</sub>@Li<sub>20</sub>Al<sub>12</sub>. The chemical bonding analysis for B<sub>12</sub>@Li<sub>20</sub>Al<sub>12</sub> 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<sub>12</sub>@Li<sub>20</sub>Al"],"journal":["RSC advances"],"pubmed_title":["B<sub>12</sub>-containing volleyball-like molecule for hydrogen storage."],"pmcid":["PMC9049906"],"funding_grant_id":["QN2017086","U1331116","A2018205174","11274089","2011CB606401"],"pubmed_authors":["Liu Y","Guo JJ","Zhao HY","Wang J"],"additional_accession":[]},"is_claimable":false,"name":"B<sub>12</sub>-containing volleyball-like molecule for hydrogen storage.","description":"A stable core-shell volleyball-like structure of B<sub>12</sub>@Li<sub>20</sub>Al<sub>12</sub> has been proposed using first-principles calculations. This structure with <i>T</i> <sub>h</sub> symmetry is constructed with a core structure of <i>I</i> <sub>h</sub>-B<sub>12</sub> and a volleyball-like shell of Li<sub>20</sub>Al<sub>12</sub>. Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B<sub>12</sub>@Li<sub>20</sub>Al<sub>12</sub>. The chemical bonding analysis for B<sub>12</sub>@Li<sub>20</sub>Al<sub>12</sub> 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<sub>12</sub>@Li<sub>20</sub>Al","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Feb","modification":"2025-04-25T22:55:02.165Z","creation":"2025-04-06T09:14:37.118Z"},"accession":"S-EPMC9049906","cross_references":{"pubmed":["35497825"],"doi":["10.1039/c9ra10491g"]}}