Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.626, pp.203-207, 2003 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 626
• Publication Date: 2003
• Doi Number: 10.1016/s0166-1280(03)00084-8
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.203-207
• Middle East Technical University Affiliated: No

Abstract

M@C-80 type C-80 structure endohedrally doped with Be, C, Si and Ge atoms were subjected to AMI (RHF) type quantum chemical studies. All the structures are expected to be stable but highly endothermic. However, Ge atom seems to be quite a potent dopant to stabilize C-80 cage. Some calculated properties of the structures are presented as well. (C) 2003 Elsevier Science B.V. All rights reserved.