Hydrogen storage capability of Se@C_(120) system

摘要

A single-walled, capped and selenium doped, carbon nanotube, Se@C_(120), was doped endohedrally with hydrogen molecules to obtain a series of (nH_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 (10H_2 + Se@C_(120)) and (11H_2 + Se@C_(120)) systems, the hydrogen molecule nearest to the Se atom tends to dissociate to form a quasi-H_2Se structure.