TY - JOUR
T1 - Molecular orbital study of pyrolytic carbons based on small cluster models
AU - Yoshizawa, Kazunari
AU - Okahara, Kenji
AU - Sato, Tohru
AU - Tanaka, Kazuyoshi
AU - Yamabe, Tokio
N1 - Funding Information:
Acknowledgements-This work was partially supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan. MO calculations were carried out at the Data Processing Center of Kyoto University.
PY - 1994
Y1 - 1994
N2 - 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.
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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U2 - 10.1016/0008-6223(94)90147-3
DO - 10.1016/0008-6223(94)90147-3
M3 - Article
AN - SCOPUS:0028712081
SN - 0008-6223
VL - 32
SP - 1517
EP - 1522
JO - Carbon
JF - Carbon
IS - 8
ER -