Molecular orbital study of pyrolytic carbons based on small cluster models

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

研究成果: ジャーナルへの寄稿記事

61 引用 (Scopus)

抄録

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.

元の言語英語
ページ(範囲)1517-1522
ページ数6
ジャーナルCarbon
32
発行部数8
DOI
出版物ステータス出版済み - 1 1 1994
外部発表Yes

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)

これを引用

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

:: Carbon, 巻 32, 番号 8, 01.01.1994, p. 1517-1522.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, K, Okahara, K, Sato, T, Tanaka, K & Yamabe, T 1994, 'Molecular orbital study of pyrolytic carbons based on small cluster models', Carbon, 巻. 32, 番号 8, pp. 1517-1522. https://doi.org/10.1016/0008-6223(94)90147-3
Yoshizawa, Kazunari ; Okahara, Kenji ; Sato, Tohru ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Molecular orbital study of pyrolytic carbons based on small cluster models. :: Carbon. 1994 ; 巻 32, 番号 8. pp. 1517-1522.
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AU - Yamabe, Tokio

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AB - 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.

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