Capping C72 through C6: Studying the relative stability of the five C78 fullerene isomers

Ying Ting Lin; Rama K. Mishra; Shyi Long Lee

doi:10.1016/S0009-2614(99)00063-9

Capping C₇₂ through C₆: Studying the relative stability of the five C₇₈ fullerene isomers

Ying Ting Lin^*, Rama K. Mishra, Shyi Long Lee

^*Corresponding author for this work

Biochemistry and Molecular Genetics

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

6 Scopus citations

Abstract

The penultimate step of the circumscribe algorithm proposed on Graph Theoretical footings is analyzed by an involved quantum-chemical AM1 method. The five C₇₂ isomers generated through the different base excised internal structures are subjected to a relative stability study. Finally a relationship between the C₇₂ isomers with their corresponding five C₇₈ (IPR) fullerenes has been used to establish a relative stability trend. The most unstable C₇₂ isomer is found to generate the most stable C₇₈ (IPR) isomer through the capping technique used in the circumscribing algorithm. Further, the least spherical isomer attains the most spherical geometry after capping.

Original language	English (US)
Pages (from-to)	108-112
Number of pages	5
Journal	Chemical Physics Letters
Volume	302
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)00063-9
State	Published - Mar 12 1999

Funding

We thank the National Science Council (NSC), Taiwan for the financial support through Contract NSC 87-2811-M-194-0009. Further, we would like to acknowledge the help from Prof. J.R. Dias, University of Missouri, Kansas City, Kansas, USA.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(99)00063-9

Cite this

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title = "Capping C72 through C6: Studying the relative stability of the five C78 fullerene isomers",

abstract = "The penultimate step of the circumscribe algorithm proposed on Graph Theoretical footings is analyzed by an involved quantum-chemical AM1 method. The five C72 isomers generated through the different base excised internal structures are subjected to a relative stability study. Finally a relationship between the C72 isomers with their corresponding five C78 (IPR) fullerenes has been used to establish a relative stability trend. The most unstable C72 isomer is found to generate the most stable C78 (IPR) isomer through the capping technique used in the circumscribing algorithm. Further, the least spherical isomer attains the most spherical geometry after capping.",

author = "Lin, {Ying Ting} and Mishra, {Rama K.} and Lee, {Shyi Long}",

note = "Funding Information: We thank the National Science Council (NSC), Taiwan for the financial support through Contract NSC 87-2811-M-194-0009. Further, we would like to acknowledge the help from Prof. J.R. Dias, University of Missouri, Kansas City, Kansas, USA.",

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AU - Mishra, Rama K.

AU - Lee, Shyi Long

N1 - Funding Information: We thank the National Science Council (NSC), Taiwan for the financial support through Contract NSC 87-2811-M-194-0009. Further, we would like to acknowledge the help from Prof. J.R. Dias, University of Missouri, Kansas City, Kansas, USA.

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AB - The penultimate step of the circumscribe algorithm proposed on Graph Theoretical footings is analyzed by an involved quantum-chemical AM1 method. The five C72 isomers generated through the different base excised internal structures are subjected to a relative stability study. Finally a relationship between the C72 isomers with their corresponding five C78 (IPR) fullerenes has been used to establish a relative stability trend. The most unstable C72 isomer is found to generate the most stable C78 (IPR) isomer through the capping technique used in the circumscribing algorithm. Further, the least spherical isomer attains the most spherical geometry after capping.

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