Structural and electronic properties of endofullerenes X@C-60


Erkoc S. , Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.634, ss.195-199, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 634
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00343-9
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.195-199

Özet

Structural and electronic properties of certain endohedrally doped C-60 has been investigated by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism. Hydrogenated B, C, N, Al, Si, and P atoms have been put into C-60 as dopant. Hydrogenated aluminum dopant decreases the binding energy of fullerene, on the contrary it increases the heat of formation of the system. Furthermore hydrogenated aluminum and phosphorus dopants reduce the frontier molecular orbital energy gap of the system. Negative charge accumulation takes place on dopants in all the cases without generating the dipole moment. The endofullerenes, (MHn)@C-60, have been found to be stable but endothermic. (C) 2003 Elsevier B.V. All rights reserved.