Hydrogen storage capability of Se@C120 system

A single-walled, capped and selenium doped, carbon nanotube, Se@C120, was doped endohedrally with hydrogen molecules to obtain a series of ( n H 2 + Se ) @ C 120 , (n: 0–11) systems. Then, they were subjected to quantum chemical treatment using PM3 method at the level of RHF approach. Calculations indicated that these systems were stable but endothermic in nature. In ( 10 H 2 + Se @ C 120 ) and ( 11 H 2 + Se @ C 120 ) systems, the hydrogen molecule nearest to the Se atom tends to dissociate to form a quasi- H 2 Se structure.