Abstract

AbstractThe 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 C58, indicating the fluorination and trifluoromethylation of C58 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.

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