Multiple Additions of Palladium to C₆₀

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.

Keywords:

• DFT
• exohedral metallofullerenes
• palladium
• C₆₀
• cluster

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).