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


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.545, pp.207-214, 2001 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 545
  • Publication Date: 2001
  • Doi Number: 10.1016/s0166-1280(01)00421-3
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.207-214

Abstract

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.