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.
Acknowledgments
The Norwegian Research Council is gratefully acknowledged for financial support through the NANOMAT program (Grant No. 158538/431) and the Strategic University Program in Quantum Chemistry (Grant No. 154011/420) as well as for grants of computer time through the Norwegian High Performance Computing Consortium (NOTUR).