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


Turker L., Gumus S.

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

  • Cilt numarası: 681
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.04.036
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.21-25

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.