The Conceptual Dilemma of the One-Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites

Hyun Joo Koo, Esra E. Kasapbasi, Jerry L. Whitten, Myung Hwan Whangbo

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

High-spin Fe2+, Fe+ and Co2+ ions at linear two-coordination sites exhibit uniaxial magnetism. In the one-electron picture, the uniaxial magnetism of the Fe2+ ion is explained, while those of the Fe+ and Co2+ ions are not, if the d-state split pattern is 1e < 2e < 1a. The opposite is true if the d-state split pattern is 1a < 1e < 2e. We resolved this conceptual dilemma by evaluating the relative stabilities for the various L states of linear molecules (FeL2)0, (FeL2), and (CoL2)0 with L = C(SiH3)3 on the basis of first-principles broken-symmetry and configuration interaction calculations. In the first-principles picture, the total energy of an electron configuration depends not only on the energy sequence of the occupied d-states, as do the one-electron picture, but also on the electron repulsion between occupied d-states, which is neglected by the one-electron picture.

Original languageEnglish
Pages (from-to)2630-2634
Number of pages5
JournalEuropean Journal of Inorganic Chemistry
Volume2019
Issue number21
DOIs
Publication statusPublished - 10 Jun 2019

Bibliographical note

Publisher Copyright:
© 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keywords

  • Cobalt
  • Iron
  • Linear coordination
  • One-electron picture
  • Uniaxial magnetism

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