A bucky onion from C-20 and C-60 - an AM1 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.545, ss.207-214, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 545
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(01)00421-3
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.207-214

Özet

A bucky onion-like composite system of C-20 in C-60 Structure was subjected to semiempirical quantum chemical treatment at the level of AMI-REF type calculations. The composite system was found to be a highly endothermic but stable structure. Strong 'through-space' type interaction between C-20 and C-60 shells should exist resulting a dipole moment originating from C-60 shell to C-20 shell. Thus, the composite system should have anisotropic polarizability. (C) 2001 Elsevier Science BN. All rights reserved.