Abstract
Geometric and electronic structures of C 78 fullerenes encapsulating two Ti atoms and a C 2 molecule are studied by the first-principle total energy calculations. We find that the substantial hybridization between the 3d state of Ti atoms and the 2p state of C atoms results in the formation of weak covalent bonds between them and that the Ti atoms and the C 2 molecule form a zigzag chain inside the cage under the optimized geometry. Encapsulated C 2 molecule decreases the Coulomb repulsion energy between positively charged Ti atoms and rotates inside the cage. A plausible candidate for the structure of Ti 2C 2@C 78 extracted in a recent experiment is assigned by the density of states for the occupied electronic states.
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