MOLECULAR-ORBITAL STUDY OF PYROLYTIC CARBONS BASED ON SMALL CLUSTER-MODELS

被引：47

作者：

YOSHIZAWA, K ^{[1
]}

OKAHARA, K ^{[1
]}

SATO, T ^{[1
]}

TANAKA, K ^{[1
]}

YAMABE, T ^{[1
]}

机构：

[1] KYOTO UNIV, FAC ENGN, DIV MOLEC ENGN, SAKYO KU, KYOTO 60601, JAPAN

来源：

CARBON | 1994年 / 32卷 / 08期

关键词：

PYROLYTIC CARBON; MOLECULAR ORBITAL; RAMAN SCATTERING; VIBRATIONAL ANALYSIS; UNPAIRED ELECTRON; ELECTRON SPIN RESONANCE;

D O I：

10.1016/0008-6223(94)90147-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular orbital calculations are applied to the Raman scattering and ESR of pyrolytic carbons on the basis of small cluster models. The E(2g) and A(1g) modes of C-C stretching vibrations of coronene, hexabenzocoronene, and circumcoronene, which belong to D-6h 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.

引用

页码：1517 / 1522

页数：6

共 31 条

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