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 language | English |
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Pages (from-to) | 2630-2634 |
Number of pages | 5 |
Journal | European Journal of Inorganic Chemistry |
Volume | 2019 |
Issue number | 21 |
DOIs | |
Publication status | Published - 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