Molecular orbital study of pyrolytic carbons based on small cluster models

Kazunari Yoshizawa, Kenji Okahara, Tohru Sato, Kazuyoshi Tanaka, Tokio Yamabe

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63 Citations (Scopus)


Molecular orbital calculations are applied to the Raman scattering and ESR of pyrolytic carbons on the basis of small cluster models. The E2g and A1g modes of C-C stretching vibrations of coronene, hexabenzocoronene, and circumcoronene, which belong to D6h 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.

Original languageEnglish
Pages (from-to)1517-1522
Number of pages6
Issue number8
Publication statusPublished - 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)


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