Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature

Henryk A. Witek; Stephan Irle

doi:10.1016/j.carbon.2016.01.015

Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature

Henryk A. Witek, Stephan Irle

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

A theoretical study of pentagon/hexagon-bearing isomers of the C₃₂ and C₈₆ fullerenes suggests that the diversity in electronic structure and vibrational properties is determined by the surface curvature of the fullerene cage rather than by the global bond network topology. The latter plays a greater role in small, highly constrained fullerene cages, while it can be safely ignored in the case of larger isomers. Selection rules of infrared and Raman spectroscopy are the origin for exceptions from this pattern for bond topologies corresponding to high point-group symmetries of the fullerene cage. The presented data conforms to the common knowledge that discriminating between various isomers of larger fullerenes can constitute a difficult experimental task.

Original language	English
Pages (from-to)	484-491
Number of pages	8
Journal	Carbon
Volume	100
DOIs	https://doi.org/10.1016/j.carbon.2016.01.015
State	Published - Apr 1 2016
Externally published	Yes

Funding

HW acknowledges National Science Council (grant MOST102-2113-M-009-015-MY3 ) and Ministry of Education ( MOE-ATU project) of Taiwan for financial support, and the L-Daigakuin program at the Department of Chemistry of Nagoya University for supporting his visit to Nagoya. SI acknowledges support from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan under the Strategic Programs for Innovative Research (SPIRE) and the Computational Materials Science Initiative (CMSI). Molecular models in Fig. 1 were created using xyzviewer software by Sven de Marothy with the help of dr Edyta Małolepsza.

Funders	Funder number
Computational Materials Science Initiative
MOE-ATU
Ministry of Education
Japan Society for the Promotion of Science	26410013
Ministry of Education, Culture, Sports, Science and Technology
National Science Council	MOST102-2113-M-009-015-MY3

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10.1016/j.carbon.2016.01.015

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abstract = "A theoretical study of pentagon/hexagon-bearing isomers of the C32 and C86 fullerenes suggests that the diversity in electronic structure and vibrational properties is determined by the surface curvature of the fullerene cage rather than by the global bond network topology. The latter plays a greater role in small, highly constrained fullerene cages, while it can be safely ignored in the case of larger isomers. Selection rules of infrared and Raman spectroscopy are the origin for exceptions from this pattern for bond topologies corresponding to high point-group symmetries of the fullerene cage. The presented data conforms to the common knowledge that discriminating between various isomers of larger fullerenes can constitute a difficult experimental task.",

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AU - Irle, Stephan

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N2 - A theoretical study of pentagon/hexagon-bearing isomers of the C32 and C86 fullerenes suggests that the diversity in electronic structure and vibrational properties is determined by the surface curvature of the fullerene cage rather than by the global bond network topology. The latter plays a greater role in small, highly constrained fullerene cages, while it can be safely ignored in the case of larger isomers. Selection rules of infrared and Raman spectroscopy are the origin for exceptions from this pattern for bond topologies corresponding to high point-group symmetries of the fullerene cage. The presented data conforms to the common knowledge that discriminating between various isomers of larger fullerenes can constitute a difficult experimental task.

AB - A theoretical study of pentagon/hexagon-bearing isomers of the C32 and C86 fullerenes suggests that the diversity in electronic structure and vibrational properties is determined by the surface curvature of the fullerene cage rather than by the global bond network topology. The latter plays a greater role in small, highly constrained fullerene cages, while it can be safely ignored in the case of larger isomers. Selection rules of infrared and Raman spectroscopy are the origin for exceptions from this pattern for bond topologies corresponding to high point-group symmetries of the fullerene cage. The presented data conforms to the common knowledge that discriminating between various isomers of larger fullerenes can constitute a difficult experimental task.

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VL - 100

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JO - Carbon

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ER -

Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature

Abstract

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