C28 (D2): Fullerene growth mechanism

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

doi:10.1002/qua.1419

C₂₈ (D₂): Fullerene growth mechanism

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

^*Corresponding author for this work

Biochemistry and Molecular Genetics

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

12 Scopus citations

Abstract

Reactions among the mono- to polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6-31G* methods. The C₂₈ (D₂) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates and the final belts are exoergic. Further, the second step of the process is really akin to an annealing mechanism. Also, it has been observed that, in the annealing process, a cascade type of bond-forming mechanism is in operation.

Original language	English (US)
Pages (from-to)	642-648
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	84
Issue number	6
DOIs	https://doi.org/10.1002/qua.1419
State	Published - Sep 20 2001

Keywords

C (D)
Circumscribing algorithm
Fullerene growth mechanism
Semiempirical AM1

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.1419

Cite this

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title = "C28 (D2): Fullerene growth mechanism",

abstract = "Reactions among the mono- to polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6-31G* methods. The C28 (D2) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates and the final belts are exoergic. Further, the second step of the process is really akin to an annealing mechanism. Also, it has been observed that, in the annealing process, a cascade type of bond-forming mechanism is in operation.",

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

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AB - Reactions among the mono- to polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6-31G* methods. The C28 (D2) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates and the final belts are exoergic. Further, the second step of the process is really akin to an annealing mechanism. Also, it has been observed that, in the annealing process, a cascade type of bond-forming mechanism is in operation.

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