Chemical Physics Letters, Vol.659, 282-288, 2016
Trapping of hydrogen atoms inside small beryllium clusters and their ions
Structure, stability and electronic properties are evaluated computationally for small Be (n = 5-9) cluster cages accommodating atomic H inside and forming core-shell species. These parameters are predicted to vary significantly upon insertion of H, for ionic derivatives, and with the system size. In particular, the energy barrier for H-atom exit from the cage changes significantly for ions compared to the neutral counterparts. The corresponding effects predicted for cage assemblies suggest the possibility of efficient charge-control of hydrogen release. This, together with a high capacity for storing hydrogen in extended such assemblies might indicate a possible way towards feasible hydrogen-storage solutions. (C) 2016 Elsevier B.V. All rights reserved.