Spin crossover in a one-dimensional iron chain

Kazunari Yoshizawa, Hiroki Miyajima, Tokio Yamabe

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The electronic structures of a triazole-bridged Fe(II) chain of (MX3)n type are examined employing the extended Hückel approximation. Several aspects of the spin transition in the one-dimensional system are presented using a regular chain model with all Fe-N bonds of 2.166 Å, a contracted chain model with all Fe-N bonds of 2.031 Å, and a bond-length-alternant chain model with long and short Fe-N bonds of 2.176 and 2.031 Å. The relative stability among the high-spin (HS), intermediate-spin (IS), and low-spin (LS) states is compared taking one-electron energies and qualitative electron-electron interactions into account. In the regular chain model, "six-below-four" d-block bands appear, and this chain structure is appropriate for the HS state above the observed transition temperature (Tc). On the other hand, in the alternant chain model, one pair of the eg-block bands is significantly destabilized as a result of geometry perturbation. Below Tc, the LS diamagnetic state in a sufficiently long chain is likely to be more stable than the IS state, which has an -(S = 2)-(S = 0)-(S = 2)-(S = 0)- structure.

Original languageEnglish
Pages (from-to)4383-4389
Number of pages7
JournalJournal of Physical Chemistry B
Volume101
Issue number22
Publication statusPublished - May 29 1997
Externally publishedYes

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crossovers
Iron
Electrons
iron
Triazoles
Transition Temperature
Electron-electron interactions
Bond length
Superconducting transition temperature
Electronic structure
Geometry
electron scattering
transition temperature
electron energy
electronic structure
perturbation
geometry
approximation
electrons

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Yoshizawa, K., Miyajima, H., & Yamabe, T. (1997). Spin crossover in a one-dimensional iron chain. Journal of Physical Chemistry B, 101(22), 4383-4389.

Spin crossover in a one-dimensional iron chain. / Yoshizawa, Kazunari; Miyajima, Hiroki; Yamabe, Tokio.

In: Journal of Physical Chemistry B, Vol. 101, No. 22, 29.05.1997, p. 4383-4389.

Research output: Contribution to journalArticle

Yoshizawa, K, Miyajima, H & Yamabe, T 1997, 'Spin crossover in a one-dimensional iron chain', Journal of Physical Chemistry B, vol. 101, no. 22, pp. 4383-4389.
Yoshizawa, Kazunari ; Miyajima, Hiroki ; Yamabe, Tokio. / Spin crossover in a one-dimensional iron chain. In: Journal of Physical Chemistry B. 1997 ; Vol. 101, No. 22. pp. 4383-4389.
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