Abstract
We use ab initio spin-density-functional calculations to study the equilibrium structure and magnetic properties of endohedral metalofullerenes. We find that can endohedrally accommodate clusters with up to atoms, even though the encapsulation process becomes increasingly endothermic beyond . The encapsulation does not change significantly the structure of the enclosed clusters, but reduces the magnetic moment due to a stronger Tc-C hybridization for the larger clusters.
- Received 29 December 2009
DOI:https://doi.org/10.1103/PhysRevB.81.125448
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