Design of one-dimensional ferromagnet based on polyacetylene chain

Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

10 引用 (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.

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

Fingerprint

Polyacetylenes
polyacetylene
Orbital calculations
Molecular orbitals
molecular orbitals
orbitals
Acetylene
Crystals
Ferromagnetism
Exchange interactions
acetylene
Dimers
Ground state
ferromagnetism
configuration interaction
crystals
alignment
dimers
interactions
ground state

All Science Journal Classification (ASJC) codes

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

これを引用

Design of one-dimensional ferromagnet based on polyacetylene chain. / Yoshizawa, Kazunari; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: Synthetic Metals, 巻 60, 番号 3, 01.10.1993, p. 279-283.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, Kazunari ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Design of one-dimensional ferromagnet based on polyacetylene chain. :: Synthetic Metals. 1993 ; 巻 60, 番号 3. pp. 279-283.
@article{dbfe6adf6e354812852adb4b9a86d3f1,
title = "Design of one-dimensional ferromagnet based on polyacetylene chain",
abstract = "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.",
author = "Kazunari Yoshizawa and Kazuyoshi Tanaka and Tokio Yamabe",
year = "1993",
month = "10",
day = "1",
doi = "10.1016/0379-6779(93)91292-A",
language = "English",
volume = "60",
pages = "279--283",
journal = "Synthetic Metals",
issn = "0379-6779",
publisher = "Elsevier BV",
number = "3",

}

TY - JOUR

T1 - Design of one-dimensional ferromagnet based on polyacetylene chain

AU - Yoshizawa, Kazunari

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

PY - 1993/10/1

Y1 - 1993/10/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0027683817&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0027683817&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(93)91292-A

DO - 10.1016/0379-6779(93)91292-A

M3 - Article

AN - SCOPUS:0027683817

VL - 60

SP - 279

EP - 283

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

IS - 3

ER -