Abstract
Density functional theory calculations on exohedral metallofullerenes Pd n C60 show that the palladium–fullerene bond energy remains essentially constant for n=1−6. A novel Pd2(η2−C60) structure with the two metal atoms bridging over a six‐membered ring has been identified as the most stable arrangement of two palladium atoms on the surface of C60, although entropy considerations suggest that both isolated atoms and weakly bonded metal aggregates may exist in equilibrium. Both metal atoms benefit from η2 coordination at (6–6′) junctions as well as some metal–metal interaction. Binding of Pd atoms to the fullerene is preferred over palladium dimerization.
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