D5h C50 fullerene: A building block for oligomers and solids?

Lyuben Zhechkov; Thomas Heine; Gotthard Seifert

doi:10.1021/jp0463181

D_5h C₅₀ fullerene: A building block for oligomers and solids?

Lyuben Zhechkov, Thomas Heine, Gotthard Seifert

Department of Chemistry

Research output: Contribution to journal › Article

43 Citations (Scopus)

Abstract

The particular stability of recently synthesized C₅₀Cl ₁₀ cage is discussed by means of its topology: the underlying C ₅₀ cage consists of two corannulene frameworks which are connected by five C₂ units. C₅₀X₁₀ is another lower fullerene which has not been found experimentally in its bare form. Oligomerization and polymerization of C₅₀ and C₅₀H _x are investigated. A minimum energy pathway to a D_5h (C₅₀)₆H₄₀ structure is found. C₅₀ is a candidate structure to form oligomers and fullerides. The preferred bridging positions and the 5-fold symmetry suggest the formation of irregular polymers and oligomers.

Original language	English
Pages (from-to)	11733-11739
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	108
Issue number	52
DOIs	https://doi.org/10.1021/jp0463181
Publication status	Published - 2004 Dec 30

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

Access to Document

10.1021/jp0463181

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Zhechkov, L., Heine, T., & Seifert, G. (2004). D_5h C₅₀ fullerene: A building block for oligomers and solids? Journal of Physical Chemistry A, 108(52), 11733-11739. https://doi.org/10.1021/jp0463181

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abstract = "The particular stability of recently synthesized C50Cl 10 cage is discussed by means of its topology: the underlying C 50 cage consists of two corannulene frameworks which are connected by five C2 units. C50X10 is another lower fullerene which has not been found experimentally in its bare form. Oligomerization and polymerization of C50 and C50H x are investigated. A minimum energy pathway to a D5h (C50)6H40 structure is found. C50 is a candidate structure to form oligomers and fullerides. The preferred bridging positions and the 5-fold symmetry suggest the formation of irregular polymers and oligomers.",

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AB - The particular stability of recently synthesized C50Cl 10 cage is discussed by means of its topology: the underlying C 50 cage consists of two corannulene frameworks which are connected by five C2 units. C50X10 is another lower fullerene which has not been found experimentally in its bare form. Oligomerization and polymerization of C50 and C50H x are investigated. A minimum energy pathway to a D5h (C50)6H40 structure is found. C50 is a candidate structure to form oligomers and fullerides. The preferred bridging positions and the 5-fold symmetry suggest the formation of irregular polymers and oligomers.

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