Journal of Molecular Modeling

, Volume 19, Issue 3, pp 1205–1209

Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80

  • Qi Liang Lu
  • Wen Jun Song
  • Jun Wei Meng
  • Jian Guo Wan
Original Paper

DOI: 10.1007/s00894-012-1665-z

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

Abstract

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.

https://static-content.springer.com/image/art%3A10.1007%2Fs00894-012-1665-z/MediaObjects/894_2012_1665_Figa_HTML.gif
Figure

An endohedral fullerene with a trapped aluminum carbide cluster, Al4C @C80-Ih, 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

Keywords

Aluminum carbide clusterDensity functional theoryEndohedral fullerenes

Supplementary material

894_2012_1665_MOESM1_ESM.doc (153 kb)
ESM 1(DOC 153 kb)

Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Qi Liang Lu
    • 1
  • Wen Jun Song
    • 1
  • Jun Wei Meng
    • 1
  • Jian Guo Wan
    • 2
  1. 1.School of Physics and Material ScienceAnhui UniversityHefeiPeople’s Republic of China
  2. 2.National Laboratory of Solid State Microstructures and Department of PhysicsNanjing UniversityNanjingPeople’s Republic of China