Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80
- First Online:
- Cite this article as:
- Lu, Q.L., Song, W.J., Meng, J.W. et al. J Mol Model (2013) 19: 1205. doi:10.1007/s00894-012-1665-z
- 229 Downloads
The possibility of a new endohedral fullerene with a trapped aluminum carbide cluster, Al4C @C80-Ih, was theoretical investigated. The geometries and electronic properties of it were investigated using density functional theory methods. The Al4C unit formally transfers six electrons to the C80 cage which induces stabilization of Al4C@C80. A favorable binding energy, relatively large HOMO-LUMO gap, electron affinities and ionization potentials suggested the Al4C@C80 is rather stable. The analysis of vertical ionization potential and vertical electron affinity indicate Al4C@C80 is a good electron acceptor.