PM3 treatment of some endohedrally Se and H-2 doped C-60 systems


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.717, ss.5-8, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 717
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.theochem.2004.09.030
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.5-8

Özet

Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules. (c) 2004 Elsevier B.V. All rights reserved.