Article history: Hydrogenated fullerenes are detected in the Universe in space but their identiﬁcation is still unsolved Received 19 October 2015 task. Therefore, this paper provides useful information about hydrogenated fullerenes (dimer, peanut Received in revised form 10 January 2016 and capsule) using DFT method at the B3LYP/6-31G(d) level of theory. The stability, geometric structures, Accepted 3 February 2016 hydrogen adsorption energies and NMR chemical shifts are calculated. The results show that the energy Available online 6 February 2016 of most stable isomer of C dimer is lower than the energies sum of C and C cages by 1.77 eV and 118 60 58 the energy per carbon atom of C capsule is more stable than C cage by 126.98 meV. Also, endohedral 144 60 Keywords: Ti-doped C dimer and C peanut are found to be most stable structures than exohedral Ti-doped C 118 128 118 Endohedral Ti-doped fullerenes dimer and C peanut by 2.19 eV/Ti and 3.52 eV/Ti, respectively. The hydrogenation process is found 13 128 C NMR chemical shifts to be enhanced (especially at the caps) for endohedral Ti-doped C dimer and C peanut through 118 128 Hydrogenated fullerenes electronic surface modiﬁcations. The most active hydrogenation sites
Applied Surface Science – Elsevier
Published: Apr 30, 2016
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