Hydrogen storage capacity of Mg@C120 system

The hydrogen storage capacity of single-walled and endohedrally Mg doped C120 composite system has been investigated theoretically by semiempirical quantum chemical treatment at the level of PM3 (RHF) type calculations. The structures are found to be stable but endothermic in nature. (7H2+Mg)@C120 structure has the smallest heat of formation value among the series of (nH2+Mg)@C120 molecules considered. Some structural and physicochemical data are also reported.