Structure and stability of the defect fullerene clusters of C60: C59, C58, and C57

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.