Some physicochemical and electronic properties of C60H2 and Be@C60H2 systems - a theoretical study

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Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.593, pp.175-178, 2002 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 593
• Publication Date: 2002
• Doi Number: 10.1016/s0166-1280(02)00309-3
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.175-178
• Middle East Technical University Affiliated: No

Abstract

Regio and stereoisomers of vicinal C60H2 and Be (C60H2)-C-@ systems are considered within the framework of AM I (SCF) type semiempirical calculations. Some of their physicochemical and electronic properties are reported. In-isomers of (BeC60H2)-C-@ structure after the geometry optimization yields quasi (BeC60H2)-C-@ structure. (C) 2002 Elsevier Science B.V. All rights reserved.