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Fedor Y. Naumkin and David J. Wales Beryllium cluster cages endohedrally doped by hydrogen: H2@Ben (8 ≤ n ≤ 14) International Journal of Quantum Chemistry 112

Version of Record online: 19 JUN 2012 | DOI: 10.1002/qua.24235

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From the viewpoint of hydrogen storage, the strong bonding of hydrogen to metal solids and clusters complicates its release when needed. This article investigates potential alternatives in terms of systems with H2 molecules encapsulated inside Ben cluster cages, predicted to involve weaker binding. Variations of the metal-shell properties upon insertion of such a molecular core, via both changes in shape and core-shell charge-transfer, are also examined.

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