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Structure and stability of the defect fullerene clusters of C60: C59, C58, and C57
- Authors
- Lee, Sang Uck; Han, Young-Kyu
- Issue Date
- May-2004
- Publisher
- American Institute of Physics
- Citation
- Journal of Chemical Physics, v.121, no.8, pp 3941 - 3942
- Pages
- 2
- Indexed
- SCIE
SCOPUS
- Journal Title
- Journal of Chemical Physics
- Volume
- 121
- Number
- 8
- Start Page
- 3941
- End Page
- 3942
- ISSN
- 0021-9606
1089-7690
- 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.
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