In order to investigate whether endohedral He-doping is possible or not in CL 20,a density functional treatment has been carried out at the levels of B3LYP/6-31+ +G(d,p) and B3PW91/6-31 + +G(d,p).Some physicochemical and quantum chemical properties of the helium doped CL-20 (He@CL-20) are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20 cage but no bond rupture occurred.Doped helium acquired some positive charge.
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