THE INTERACTION BETWEEN NA( OR CL) AND C-60 IN THE ENDOHEDRAL COMPLEX(NA-AT-C-60) [OR (CL-AT-C-60)]

In present paper, the interaction between Na(or Cl) and C-60 in(Na@C-6 0)[or(Cl@C-60)] has been calculated by the techniques of quantum chemi stry and molecular mechanics. The resultant interaction is attraction, and the electrostatic interaction plays a decisive role in three of t hem, more than 90%, which are the electrostatic interaction, the dispe rsive interaction and the repulsive interaction due to the overlape of the electron cloud. The dispersive interaction occupies about 5%. The situation about the repulsive interaction due to the overlape of elec tron cloud is more complicated that this interaction in (Cl@C-60) is m uch more than that in (Na@C-60) because the radius of Cl- is much more than that of Na+.