AB initio study on fragmentation of C60 into C58 and C2

Jae Yel Yi; Ja Yong Koo; Sekyung Lee; Jeong Sook Ha; El Hang Lee

doi:10.1016/0038-1098(95)00711-3

AB initio study on fragmentation of C₆₀ into C₅₈ and C₂

Jae Yel Yi, Ja Yong Koo, Sekyung Lee, Jeong Sook Ha, El Hang Lee

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

Abstract

First-principles pseudopotential calculations were carried out to evaluate barrier heights during the process of fragmentation of the perfect C₆₀ into the perfect C₅₈ and the C₂. Three important paths were taken into account: (i) the perfect C₆₀ → a defect C₅₈ + C₂ → the perfect C₅₈ + C₂ (removal of single-bonded two carbon atoms), (ii) the perfect C₆₀ → a defect C₅₈ + C₂ → a defect C₅₈ + C₂ → the perfect C₅₈ + C₂ (removal of double-bonded two carbon atoms), and (iii) the perfect C₆₀ → a defect C₆₀ → the perfect C₅₈ + C₂. The third process is energetically favored.

Original language	English
Pages (from-to)	795-798
Number of pages	4
Journal	Solid State Communications
Volume	97
Issue number	9
DOIs	https://doi.org/10.1016/0038-1098(95)00711-3
Publication status	Published - 1996 Mar
Externally published	Yes

Keywords

A. fullerenes

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/0038-1098(95)00711-3

Cite this

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title = "AB initio study on fragmentation of C60 into C58 and C2",

abstract = "First-principles pseudopotential calculations were carried out to evaluate barrier heights during the process of fragmentation of the perfect C60 into the perfect C58 and the C2. Three important paths were taken into account: (i) the perfect C60 → a defect C58 + C2 → the perfect C58 + C2 (removal of single-bonded two carbon atoms), (ii) the perfect C60 → a defect C58 + C2 → a defect C58 + C2 → the perfect C58 + C2 (removal of double-bonded two carbon atoms), and (iii) the perfect C60 → a defect C60 → the perfect C58 + C2. The third process is energetically favored.",

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author = "Yi, {Jae Yel} and Koo, {Ja Yong} and Sekyung Lee and Ha, {Jeong Sook} and Lee, {El Hang}",

year = "1996",

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T1 - AB initio study on fragmentation of C60 into C58 and C2

AU - Yi, Jae Yel

AU - Koo, Ja Yong

AU - Lee, Sekyung

AU - Ha, Jeong Sook

AU - Lee, El Hang

PY - 1996/3

Y1 - 1996/3

N2 - First-principles pseudopotential calculations were carried out to evaluate barrier heights during the process of fragmentation of the perfect C60 into the perfect C58 and the C2. Three important paths were taken into account: (i) the perfect C60 → a defect C58 + C2 → the perfect C58 + C2 (removal of single-bonded two carbon atoms), (ii) the perfect C60 → a defect C58 + C2 → a defect C58 + C2 → the perfect C58 + C2 (removal of double-bonded two carbon atoms), and (iii) the perfect C60 → a defect C60 → the perfect C58 + C2. The third process is energetically favored.

AB - First-principles pseudopotential calculations were carried out to evaluate barrier heights during the process of fragmentation of the perfect C60 into the perfect C58 and the C2. Three important paths were taken into account: (i) the perfect C60 → a defect C58 + C2 → the perfect C58 + C2 (removal of single-bonded two carbon atoms), (ii) the perfect C60 → a defect C58 + C2 → a defect C58 + C2 → the perfect C58 + C2 (removal of double-bonded two carbon atoms), and (iii) the perfect C60 → a defect C60 → the perfect C58 + C2. The third process is energetically favored.

KW - A. fullerenes

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