Ab Initio Study of Host-Guest Interaction in Model Endohedral Fullerenes with Noble Gas Clusters Ng_4 (Ng = He, Ne, Ar, Kr, Xe) inside the C_(60)H_(36) and C_(84) Cages

摘要

The equilibrium geometrical parameters, dissociation energies, vibrational frequencies, and magnetic shielding constants of a series of model endohedral fullerenes with noble gas clusters Ng_4 (Ng = He, Ne, Ar, Kr, Xe) inside the C_(60)H_(36) and C_(84) (T_d) cages were calculated at the DFT B3LYP/6-31G and B3LYP/6-31G* levels. The effect of the steric factor on the host-guest interaction and its manifestations in the properties of endofullerenes, which can easily be monitored by spectroscopic methods, were studied.