Molecular orbital study of pyrolytic carbons based on small cluster models

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

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

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
JournalCarbon
Volume32
Issue number8
DOIs
Publication statusPublished - Jan 1 1994
Externally publishedYes

Fingerprint

Carbon clusters
Molecular orbitals
Polyacetylenes
Orbital calculations
Carbon
Stretching
Paramagnetic resonance
Raman scattering
Defects
Electrons
pyrolytic carbon
coronene

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Molecular orbital study of pyrolytic carbons based on small cluster models. / Yoshizawa, Kazunari; Okahara, Kenji; Sato, Tohru; Tanaka, Kazuyoshi; Yamabe, Tokio.

In: Carbon, Vol. 32, No. 8, 01.01.1994, p. 1517-1522.

Research output: Contribution to journalArticle

Yoshizawa, Kazunari ; Okahara, Kenji ; Sato, Tohru ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Molecular orbital study of pyrolytic carbons based on small cluster models. In: Carbon. 1994 ; Vol. 32, No. 8. pp. 1517-1522.
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