Structure and stability of the defect fullerene clusters of C 60: C59, C58, and C57

Sang Uck Lee, Young Kyu Han

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32 Scopus citations

Abstract

The structure and stabilities for all possible isomers of the defect fullerene clusters of C60: C59, C58, C 57 were investigated. The optimized structures of the C 59, C58, and C57 clusters were calculated by B3LYP/6-31G(d). It was observed that the C58 cluster has a higher stability energy per atom than the C59 and C57 clusters by 0.70 and 1.61 kcal/mol. It was shown that the value of 1.49 kcal/mol for C58 is smaller than the calculated value of about 1.8 kcal/mol for the triplet C60 window.

Original languageEnglish
Pages (from-to)3941-3942
Number of pages2
JournalJournal of Chemical Physics
Volume121
Issue number8
DOIs
StatePublished - 22 Aug 2004

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