Theoretical study on aluminum carbide endohedral fullerene-Al 4 C@C 80

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. Figure An endohedral fullerene with a trapped aluminum carbide cluster, Al 4 C @C 80 - I h , was investigated using density functional theory. A favorable binding energy, relatively large HOMO-LUMO gap, electron affinities and ionization potentials suggested it is rather stable