AM 1 treatment of endohedrally hydrogen doped C-56 systems, nH(2)@C-56

Türker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.681, ss.21-25, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 681
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.04.036
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.21-25
  • Anahtar Kelimeler: C56, hydrogen, hydrogen storage, endohedral doping, AM 1 calculations, ATOMIC PHYSICOCHEMICAL PARAMETERS, DIRECTED QUANTITATIVE STRUCTURE, ADSORPTION STORAGE, CARBON NANOTUBES, AM1, NANOFIBERS, PRESSURE
  • Van Yüzüncü Yıl Üniversitesi Adresli: Hayır

Özet

Endohedrally hydrogen doped C-56 systems (nH(2)@C-60, obtained from C-60 structure) have been theoretically investigated at the level of AM 1 (UHF) type quantum chemical treatment. The calculations have indicated that the all structures are stable but endothermic in nature. Also some geometrical and physicochemical properties have been reported. (C) 2004 Elsevier B.V. All rights reserved.