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 journalArticle

6 Citations (Scopus)

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 languageEnglish
Pages (from-to)795-798
Number of pages4
JournalSolid State Communications
Volume97
Issue number9
DOIs
Publication statusPublished - 1996 Mar
Externally publishedYes

Keywords

  • A. fullerenes

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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