Abstract
Molecular orbital calculations are applied to the Raman scattering and ESR of pyrolytic carbons on the basis of small cluster models. The E 2 g and A 1 g modes of C-C stretching vibrations of coronene, hexabenzocoronene, and circumcoronene, which belong to D 6 h carbon clusters, are shown to appear around the 1550 cm −1 and 1360 cm −1 bands, respectively. The unpaired electrons observed in pyrolytic carbons are attributed to the bond-alternation defects on odd-numbered carbon clusters that are more easily mobile than those of trans-polyacetylene.
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