Bridging calculated charges and formal oxidation state of manganese oxides: a DFT/DFT+ U study

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Julie-Ann Hoffman, Enrico Sireci, Thobani G. Gambu, Dmitry Sharapa, Felix Studt, Eric van Steen
DOI: 10.1039/d6cp00917d
Cited by: 3
References: 79

Abstract

clusters on fcc-Co(111). Both methods predict that the Mn oxidation states largely do not align with the stoichiometry of the clusters. While the magnetic moments correlation always yielded Mn oxidation states of +2, the results obtained from the Bader charges were more dependent on the cluster stoichiometry.

Fields of Study & Subjects

Metal-Catalyzed Oxygenation Mechanisms Iron oxide chemistry and applications Catalytic Processes in Materials Science

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
27
Pages
17025–17033
Publication date
1 January 2026
Language
EN