AM1 treatment of (Li+nH(2))(n=0-5)@C-60 systems


Turker L.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, cilt.28, sa.2, ss.223-228, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 28 Konu: 2
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0360-3199(02)00051-4
  • Dergi Adı: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Sayfa Sayıları: ss.223-228

Özet

AM1 (unrestricted Hartree-Fock) type semiempirical calculations have been carried out on (Li + nH(2))@C-60 systems having n=0-5. The results predict that these composite structures should be endothermic but stable systems. The Li atom interacts with pi-skeleton of the C-60 structure. The hydrogens inserted into Li@C-60 cage also undergo some interaction. (C) 2002 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.