The Infrared and Raman Spectra of Fullerene C₇₀. DFT Calculations and Correlation with C₆₀

Abstract

A DFT calculation of the vibrational frequencies of the infrared and Raman intensities of C70 is reported using the B3-LYP exchange and correlation functional and the 6-31G* basis set. It's shown that a very good fit to the known infrared and Raman active modes is obtained. Using the calculated frequencies as a base guide, a full assignment of the C70 vibrational frequncies is proposed. A correlation between the C70 and the C60 normal modes of vibrations is discussed.

Enhanced carbon nanotube dispersion in 3YTZP/SWNTs composites and its effect on room temperature mechanical and electrical properties

“…This variability could also be related to the presence of agglomerates, which alter homogeneity of the composites, since composites C2 and C4 which do not show SWNT agglomerates exhibit very similar Raman spectra with a narrow I D /I G range ( Table 3). The presence of C70 fullerene does not alter significantly the SWNT Raman spectra, and in any case it would not increase D band, according to its own Raman spectra [50].…”

The infrared spectra of nonplanar polycyclic aromatic hydrocarbons with five- or seven-membered rings

“…However, some experiments have significantly more bands than the allowed fundamentals, while others report only a subset of the allowed bands. We picked three sets of experimental IR and Raman data [36][37][38] to compare our computed bands with. (N.b.…”

Fullerenes in Circumstellar and Interstellar Environments

“…The lower symmetry (D 5h ) results in more IR active modes: of the 204 fundamental vibrational modes, 31 are IR active, and laboratory studies as well as theoretical DFT calculations are available (von Czarnowski & Meiwes-Broer 1995;Stratmann et al 1998;Schettino et al 2002). Most of the C 70 IR active bands are weak, and furthermore blend with the C 60 bands; but several isolated bands of medium strength are at 14.8, 21.8, 12.6 and 15.6 µm.…”