TITLE:
The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages
AUTHORS:
A. A. El-Barbary
KEYWORDS:
Surface Reactivity, Band Gaps, Small Fullerene Cages, Hydrogenation
JOURNAL NAME:
Journal of Surface Engineered Materials and Advanced Technology,
Vol.5 No.3,
July
8,
2015
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.