Design of one-dimensional ferromagnet based on polyacetylene chain

Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: Contribution to journalArticle査読

10 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)279-283
ページ数5
ジャーナルSynthetic Metals
60
3
DOI
出版ステータス出版済み - 10 1 1993
外部発表はい

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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