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

Kazunari Yoshizawa, Akira Takata, Kazuyoshi Tanaka, Tokio Yamabe

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)857-864
Number of pages8
JournalPolymer Journal
Volume24
Issue number9
DOIs
Publication statusPublished - Sep 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Polymers and Plastics
  • Materials Chemistry

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