ELECTROSTATIC POTENTIAL, POLARIZATION, SHIELDING, AND CHARGE-TRANSFER IN ENDOHEDRAL COMPLEXES OF THE C-60, C-70, C-76, C-78, C-82, AND C-84 CLUSTERS

The theory of bonding in endohedral complexes is generalized to carbon clusters other than C60. Parameters that determine electronic properties of endohedral complexes, such as their complexation energies, shifts in ionization potentials, and dipole moments, are calculated for the C70, C76, C78 (2 isomers), C82 and C84 (2 isomers) host cages. In addition, conditions for the presence/absence of electron transfer in endohedral complexes of these carbon clusters are derived and orientational preferences of guests are determined. Trends in the calculated quantities associated with increasing host cage sizes are discussed.