%0 Journal Article
%T The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages
%A A. A. El-Barbary
%J Journal of Surface Engineered Materials and Advanced Technology
%P 162-168
%@ 2161-489X
%D 2015
%I Scientific Research Publishing
%R 10.4236/jsemat.2015.53018
%X 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.
%K Surface Reactivity
%K Band Gaps
%K Small Fullerene Cages
%K Hydrogenation
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=57789