Original Paper

Journal of Molecular Modeling

, Volume 19, Issue 3, pp 1205-1209

Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80

  • Qi Liang LuAffiliated withSchool of Physics and Material Science, Anhui University Email author 
  • , Wen Jun SongAffiliated withSchool of Physics and Material Science, Anhui University
  • , Jun Wei MengAffiliated withSchool of Physics and Material Science, Anhui University
  • , Jian Guo WanAffiliated withNational Laboratory of Solid State Microstructures and Department of Physics, Nanjing University

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Abstract

The possibility of a new endohedral fullerene with a trapped aluminum carbide cluster, Al4C @C80-I h , 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.

http://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-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

Keywords

Aluminum carbide cluster Density functional theory Endohedral fullerenes