A theoretical investigation on the structures and stabilities of C60X18 and C70X10 (X = H, F, Cl, and Br)

作者：Gao, Li-Xia; Gan, Li-Hua^*; An, Jie; Pan, Fu-Sheng

来源：Structural Chemistry, 2011, 22(4): 749-755.

DOI：10.1007/s11224-011-9744-9

• Fullerene
• Density functional theory
• Derivatization
• Structures
• Stabilities

A density functional theory study was performed on fullerene derivatives C60X18 and C70X10 (X = H, F, Cl, and Br). The calculated results show that the lowest energy isomers are IPR-satisfying for C60X18 (X = H, F, Cl, and Br). It is found that the addition patterns of X (X = Cl and Br) are different from those of X (X = H and F) for C-60, demonstrating that the stability of fullerene derivatives is partly attributed to the steric repulsion and electronegativity of added atoms. However, the lowest energy isomers are IPR-violating for C70X10 (X = H, F, and Cl), suggesting that many more fullerene derivatives may violate the isolated pentagon rule.

• 出版日期2011-8
• 单位重庆大学; 西南大学