JSEMAT  Vol.5 No.3 , July 2015
The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages
Abstract: Density functional theory calculations within the G03W package, with B3LYP exchange functional and applying basis set 6 - 31 G (d,p) are performed. The surface reactivity and electronic properties of endo-hydrogenation and exo-hydrogenation fullerene cages are studied. It is found that the surface reactivity of mono-hydrogenation fullerene cages is larger than the surface reactivity of un-hydrogenation fullerene cages and the later is larger than the fully hydrogenation fullerene cages. In addition, the calculations show that the endo-hydrogenation fullerene cages possess the same band gaps as the un-hydrogenation fullerene cages, however, the exo-hydrogenation is reduced the band gaps of the un-hydrogenated fullerene cages form ~7 eV to ~5 eV.
Cite this paper: El-Barbary, A. (2015) The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages. Journal of Surface Engineered Materials and Advanced Technology, 5, 162-168. doi: 10.4236/jsemat.2015.53018.

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