Publication: Hydrogen trapped in Ben cluster cages: The atomic encapsulation option

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Title	Hydrogen trapped in Ben cluster cages: The atomic encapsulation option
Authors/Editors*	Fedor Y. Naumkin, David J. Wales
Where published*	Chemical Physics Letters
How published*	Journal
Year*	2012
Volume	545
Number
Pages	44-49
Publisher
Keywords
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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 ânanofoamâ material storage capacity is 10 weight-% of hydrogen. The changes in shape and electronic properties of the Ben cages upon insertion of hydrogen are also analyzed.