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

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.545, pp.207-214, 2001 (SCI-Expanded)

• 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 (SCI-EXPANDED), Scopus
• Page Numbers: pp.207-214
• Middle East Technical University Affiliated: No

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.