Abstract
Core–shell (kH)@Ben (k=1–3, n=6–11) systems are studied computationally. The smallest system with endohedral hydrogen is H@Be6 with a central H anion, thermodynamically stable to dissociation into H+Be6. Larger structures are constructed by merging a few such units and have reduced stability. Potential energy barriers to hydrogen exit from the cage assemblies are estimated. Face- and edge-sharing combinations of the structural units are considered. The extrapolated upper bound for the potential ‘nanofoam’ material storage capacity is 10weight-% of hydrogen. The changes in shape and electronic properties of the Ben cages upon insertion of hydrogen are also analyzed.
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