Hydrogen migration on the C-60 fullerene

Zerenturk A., Berber S.

SOLID STATE COMMUNICATIONS, cilt.152, sa.16, ss.1522-1525, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 152 Sayı: 16
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.ssc.2012.06.006
  • Dergi Adı: SOLID STATE COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1522-1525
  • Anahtar Kelimeler: Fullerene, Regioselective hydrogenation, Hydrogen migration, Ab initio calculations, GENERALIZED GRADIENT APPROXIMATION
  • Marmara Üniversitesi Adresli: Hayır

Özet

We investigate the migration barriers, transition states, and optimum migration paths of hydrogen on the C-60 fullerene using the ab initio density functional theory. Calculated energy barriers tend to be higher for non-local exchange-correlation functionals. We find that the migration between adsorption sites with the same energy has high migration barriers, and thus the initial stages of the H nucleation requires desorption-adsorption cycles. The migration barrier is reduced near another H adsorbate. The migration may be involved more in the later stages of the regio-selective hydrogenation of C-60. We find that the migration barriers are reduced by the presence of hydrogen sources, and the hydrogenating agents in the environment are required in order to reach the regio-selective hydrogenation of the C-60 fullerene. (C) 2012 Elsevier Ltd. All rights reserved.