Abstract
Density functional calculations are carried out for the La 2@C 80 derivatives to investigate whether the motion of metals encapsulated inside fullerenes is controlled by exohedral addition. It is shown that the three-dimensional random motion of two La atoms in La 2@C 80 can be restricted to the circular motion in a plane by attaching electron-donating molecules on the outer surface of the C 80 cage. It is expected that the two-dimensional circular motion will help to induce a unique electronic or magnetic field.
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