Growth mechanism of C28 (Td) fullerene: Energetics and transition-state structures analysis

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

doi:10.1016/S0009-2614(99)01023-4

Growth mechanism of C₂₈ (Td) fullerene: Energetics and transition-state structures analysis

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

11 Scopus citations

Abstract

The ring-collapse mechanism which suggests reactions among the mono- to polycyclic carbon clusters has been analysed using quantum-chemical AM1 method. To have a cage structure like C₂₈ (Td) fullerene, two different precursors are chosen and stacked with appropriate belts. All these stacking processes follow gradual and sequential paths. Various possible transition states have been located and characterized. Finally, based on deformation energies of the precursors, belts and activation barriers, the most feasible path for the formation mechanism of C₂₈ (Td) has been proposed.

Original language	English (US)
Pages (from-to)	437-444
Number of pages	8
Journal	Chemical Physics Letters
Volume	313
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(99)01023-4
State	Published - Nov 12 1999

Funding

We are grateful to the National Science Council (NSC), Taiwan, for financial support. Furthermore, we would like to extend out sincere thanks to Prof. Z. Slanina, Toyohashi University of Technology, Japan, for some useful discussions. Finally R.K.M thanks Sambalpur University (Orissa), India, for granting a sabatical leave.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(99)01023-4

Cite this

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title = "Growth mechanism of C28 (Td) fullerene: Energetics and transition-state structures analysis",

abstract = "The ring-collapse mechanism which suggests reactions among the mono- to polycyclic carbon clusters has been analysed using quantum-chemical AM1 method. To have a cage structure like C28 (Td) fullerene, two different precursors are chosen and stacked with appropriate belts. All these stacking processes follow gradual and sequential paths. Various possible transition states have been located and characterized. Finally, based on deformation energies of the precursors, belts and activation barriers, the most feasible path for the formation mechanism of C28 (Td) has been proposed.",

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

note = "Funding Information: We are grateful to the National Science Council (NSC), Taiwan, for financial support. Furthermore, we would like to extend out sincere thanks to Prof. Z. Slanina, Toyohashi University of Technology, Japan, for some useful discussions. Finally R.K.M thanks Sambalpur University (Orissa), India, for granting a sabatical leave. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",

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AU - Lee, Shyi Long

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