Endohedral complexes of fullerene-like silica molecules with H2O, CH4, and CH3NH2 molecules

The possibility of formation of (SiO₂)₆₀@H₂O, (SiO₂)₆₀@CH₄, and (SiO₂)₆₀@CH₃NH₂ endohedral complexes was studied by the density functional (DFT) method (B3LYP exchange correlation functional, 6-31G** basis). The penetration of these molecules into the cavity of fullerene-like silica molecules is hindered by high activation barriers, which ensures the stability of the complexes formed during the synthesis of these molecules.