Abstract
In this work, the energetic of non hydrogenated and hydrogenated small mass fullerene cages with the view of assessing hydrogen storage capacity have been investigated. All calculations have been performed with the DFT as implemented within GO3W package, using B3LYP exchange-functional and applying basis set 6-31G(d,p). Our calculations show that the C-40 fullerene cage possesses high surface reactivity. For the first time, the hydrogen binding energy of halogenated C-40 cage is calculated and it is found to be an intermediate between physisorption and chemisorption states. The H-1 NMR, C-13 NMR chemical shifts, FT-IR spectra and partial atomic charges have been performed for C-40 and C-60, C40H40 and C60H60 cages. In addition, the hydrogen storage capacity is found to be increased by doping the C-40 cage with light elements. Hence halogenated C-40 cage is considered to be good candidate for hydrogen storage. (C) 2014 Elsevier B.V. All rights reserved.