Hydrogenated fullerenes dimer, peanut and capsule: An atomic comparison

Hydrogenated fullerenes dimer, peanut and capsule: An atomic comparison 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 http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Hydrogenated fullerenes dimer, peanut and capsule: An atomic comparison

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2016.02.033
Publisher site
See Article on Publisher Site

Abstract

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

Journal

Applied Surface ScienceElsevier

Published: Apr 30, 2016

References

  • J. Chem. Phys.
    Beck, R.D.; Weis, P.; Brauchle, G.
  • J. Phys. Chem. A
    Fowler, P.W.; Heine, T.; Zerbetto, F.
  • J. Phys. Chem. A
    Shvartsburg, A.A.; Hudgins, R.R.; Dugourd, Ph.; Jarrold, M.F.
  • Phys. Rev. B
    Rojas, M.I.; Leiva, E.P.M.

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