Density Functional Study of Two Seven-Membered Unconventional Fullerenes C58F17CF3 and C58F18

作者：Tang Chunmei^*; Zhu Weihua; Deng Kaiming

来源：Chinese Journal of Chemistry, 2010, 28(8): 1355-1358.

• C-58
• C58F18
• C58F17CF3
• fullerene
• density functional

The density functional method is used to study the structure, electronic properties, static linear polarizabilities, and optical absorption spectra of two seven-membered unconventional fullerene derivatives C58F17CF3 and C58F18. It is calculated that three sites chosen to locate the CF3 are isoenergetic. The energy gaps of C58F18 and C58F17CF3 are much larger than that of C-58, indicating the fluorination and trifluoromethylation of C-58 can remarkably enhance the kinetic stability. The density of states explore that the influence of CF3 to the energy levels is mainly distributed in the energy range from -10 to -2 eV. However, when the CF3 substitutes for F in C58F18, the bond lengths, energy gaps, static linear polarizabilities, and optical absorption spectra all show small variety.

• 出版日期2010-8
• 单位河海大学; 南京理工大学