INTERACTION AND DYNAMICS OF ENDOHEDRAL GAS MOLECULES IN C-60 ISOMERS AND C-70

Atom-atom potential energies of endohedral gas-fullerene complexes G @ C60 and G @ C70 (G = H-2, N2, O2, F2, HF, HCl, CO, H2O, CH4, and CO2) have been calculated semiempirically. The nonbonded energies give ins ight into the molecular interactions and dynamics of the gas pest mole cules inside cavities of four C60 isomers and C70. Only complexes wher e the gas molecules and the fullerene cavities have minimum van der Wa als overlap are stable. The degree of molecular motion of the gas mole cule inside the fullerene cavities is determined from the rotational e nergy barriers.