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Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Lamham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B.G., Chen, W., Wong, M.W., Andres, J.L., Head-Gordon, M., Replogle, E.S. and Pople, J.A., Gaussian 2004 (Inc., Wallingford CT).
has been cited by the following article:
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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.
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