Design of one-dimensional ferromagnet based on polyacetylene chain

Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: Contribution to journalArticle

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As a model for organic ferromagnetism in a one-dimensional system, substituted polyacetylenes are re-considered on the basis of the molecular orbital (MO) and the crystal orbital (CO) methods. The semiempirical MO calculations with configuration interaction for the dimer model show that the exchange interaction on poly[(4-oxyphenyl)acetylene] (1) is negative in spite of Ovchinnikov's prediction, due to the direct interaction between the adjacent pendant spins. On the other hand, it is shown that a polyacetylene chain with phenoxy radicals as pendants on every other active site can become a one-dimensional feromagnet. Moreover, the CO calculations by means of the unrestricted Hartree-Fock method give a theoretical background for the realization of a ground state with macroscopic spin alignment on the improved model chain.

元の言語英語
ページ(範囲)279-283
ページ数5
ジャーナルSynthetic Metals
60
発行部数3
DOI
出版物ステータス出版済み - 10 1 1993
外部発表Yes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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