Crystal orbital study on ferromagnetic state of poly(m-aniline)

Kazunari Yoshizawa, Akira Takata, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

32 引用 (Scopus)

抄録

The electronic structure of poly(m-aniline), the cationic and the dehydrogenated forms of which are considered to show ferromagnetism, has been theoretically examined using the one-dimensional tight-binding self-consistent-fieled crystal orbital method under the CNDO/2 approximation. It has been concluded that the ferromagnetic state would be energetically more favorable than the non-magnetic state in the cationic and the dehydrogenated forms, and the highest occupied ferromagnetic bands are extremely narrow because of the nature of non-bonding molecular orbitals. The spin is mainly located on nitrogen, but a considerable portion of the spin flows into the benzene ring through spin polarization mechanism. It is also clarified that a larger amount of spin is concentrated on nitrogen in the dehydrogenated form than in the cationic form. These results are in agreement with g-values observed by the ESR spectroscopy.

元の言語英語
ページ(範囲)857-864
ページ数8
ジャーナルPolymer Journal
24
発行部数9
DOI
出版物ステータス出版済み - 1 1 1992
外部発表Yes

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Aniline
Nitrogen
Crystals
Spin polarization
Ferromagnetism
Molecular orbitals
Benzene
Electronic structure
Paramagnetic resonance
Spectroscopy
aniline

All Science Journal Classification (ASJC) codes

  • Polymers and Plastics
  • Materials Chemistry

これを引用

Crystal orbital study on ferromagnetic state of poly(m-aniline). / Yoshizawa, Kazunari; Takata, Akira; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: Polymer Journal, 巻 24, 番号 9, 01.01.1992, p. 857-864.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, Kazunari ; Takata, Akira ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Crystal orbital study on ferromagnetic state of poly(m-aniline). :: Polymer Journal. 1992 ; 巻 24, 番号 9. pp. 857-864.
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