  We have found that a beryllium (Be) atom on nanostructured materials with H2
molecules generates a Kubas-like dihydrogen complex [H. Lee et al.
arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated
fullerenes for hydrogen storage using ab initio calculations. We find that the
aggregation of Be atoms on pristine fullerenes is energetically preferred,
resulting in the dissociation of the dihydrogen. In contrast, for boron
(B)-doped fullerenes, Be atoms prefer to be individually attached to B sites of
the fullerenes, and a maximum of one H2 molecule binds to each Be atom in a
form of dihydrogen with a binding energy of ~0.3 eV. Our results show that
individual dispersed Be-decorated B-doped fullerenes can serve as a
room-temperature hydrogen storage medium.
