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Published on: July 27, 2022
The exchange coupling in Cr3On (n = 0-3) clusters.
Ewald Janssens1, Xin Juan Hou, Sven Neukermans
1Laboratory of Solid State Physics and Magnetism, and INPAC-Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven, Celestijnenlaan 200 D, 3001 Leuven, Belgium.
This study reveals how adding oxygen to chromium clusters (Cr3On) enhances ferromagnetic coupling. These findings advance understanding of magnetic interactions in materials science.
Area of Science:
- Physical Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Chromium oxide clusters (CrnOm) are of interest for their magnetic properties.
- Understanding the structure-property relationships in these clusters is crucial for materials design.
Purpose of the Study:
- To determine the ground-state structures of neutral and cationic chromium oxide clusters (Cr3On, n=0-3).
- To investigate the influence of oxygen on magnetic exchange coupling between chromium atoms.
- To provide insights into controlling magnetic interactions in larger chromium clusters.
Main Methods:
- Density Functional Theory (DFT) calculations using BLYP and BP86 functionals.
- Gas-phase cluster generation via laser vaporization.
- Characterization using time-of-flight mass spectrometry.
- Determination of ionization energies via threshold photoionization spectroscopy.
Main Results:
- Ground-state structures were assigned by comparing experimental and calculated ionization energies.
- Sequential oxygen addition was found to enhance ferromagnetic coupling in Cr3On and Cr3On+ clusters.
- Evidence for superexchange interaction through oxygen was observed.
Conclusions:
- The study successfully assigned structures to chromium oxide clusters based on experimental and theoretical data.
- Oxygen incorporation significantly enhances ferromagnetic coupling, offering a route to tune magnetic properties.
- Findings support the extension of chemical control over magnetic interactions in extended chromium systems.
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