Jump to main content
Jump to site search

Issue 7, 2020
Previous Article Next Article

Energetics of paramagnetic oxide clusters: the Fe(iii) oxyhydroxy Keggin ion

Author affiliations

Abstract

The energetics of the different spin states of the five Baker–Figgis isomers of the iron(III) Keggin ion, [Fe(O4)(Fe(OH)2(OH2))12]7+, have been investigated using density functional theory in order to demonstrate how the energy landscape of medium-to-large discrete paramagnetic transition metal oxide clusters with large numbers of antiferromagnetically coupled centres can be resolved. Antiferromagnetic coupling causes the energies to span a surprisingly large range of 30 kcal mol−1, as determined by calculating the energies of all 664 unique spin configurations based on determination of the antiferromagnetic coupling constants by density functional theory. A program which simplifies the resolution of the energetics of this type of system is also provided.

Graphical abstract: Energetics of paramagnetic oxide clusters: the Fe(iii) oxyhydroxy Keggin ion

Back to tab navigation

Supplementary files

Article information


Submitted
24 Oct 2019
Accepted
20 Jan 2020
First published
20 Jan 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 4043-4050
Article type
Paper

Energetics of paramagnetic oxide clusters: the Fe(III) oxyhydroxy Keggin ion

C. A. Ohlin, Phys. Chem. Chem. Phys., 2020, 22, 4043
DOI: 10.1039/C9CP05795A

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements