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Density Functional Study of Two Seven‐Membered Unconventional Fullerenes C 58 F 17 CF 3 and C 58 F 18
Author(s) -
Tang Chunmei,
Zhu Weihua,
Deng Kaiming
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090231
Subject(s) - chemistry , fullerene , kinetic energy , density functional theory , absorption spectroscopy , absorption (acoustics) , spectral line , range (aeronautics) , trifluoromethylation , energy (signal processing) , atomic physics , computational chemistry , analytical chemistry (journal) , molecular physics , crystallography , optics , organic chemistry , physics , materials science , alkyl , quantum mechanics , trifluoromethyl , composite material , statistics , mathematics , astronomy
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 C 58 F 17 CF 3 and C 58 F 18 . It is calculated that three sites chosen to locate the CF 3 are isoenergetic. The energy gaps of C 58 F 18 and C 58 F 17 CF 3 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 CF 3 to the energy levels is mainly distributed in the energy range from −10 to −2 eV. However, when the CF 3 substitutes for F in C 58 F 18 , the bond lengths, energy gaps, static linear polarizabilities, and optical absorption spectra all show small variety.