Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80

The possibility of a new endohedral fullerene with a trapped aluminum carbide cluster, Al(4)C@C(80)-I( h ), was theoretical investigated. The geometries and electronic properties of it were investigated using density functional theory methods. The Al(4)C unit formally transfers six electrons to the C(80) cage which induces stabilization of Al(4)C@C(80). A favorable binding energy, relatively large HOMO-LUMO gap, electron affinities and ionization potentials suggested the Al(4)C@C(80) is rather stable. The analysis of vertical ionization potential and vertical electron affinity indicate Al(4)C@C(80) is a good electron acceptor.