Comment on the stability of decorated C 48 B 12 heterofullerene

Abstract: A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed as a promising material in this context. We present a fully ab-initio, unbiased structure search in the configurational space of decorated C48B12 and find that most of the hitherto postulated ground state structures are not ground states. We determine the energetically lowest configurations for Be, Ca, Li and Sc decorated C48B12 clusters.