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Updated: Jul 18, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Evolution of magnetism in iron from the atom to the bulk
Murilo L Tiago1, Yunkai Zhou, M M G Alemany
1Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA.
Abstract:
The evolution of the magnetic moment in iron clusters containing 20-400 atoms is investigated using first-principles numerical calculations based on density-functional theory and real-space pseudopotentials. Three families of clusters are studied, characterized by the arrangement of atoms: icosahedral, body-centered cubic centered on an atom site, and body-centered cubic centered on the bridge between two neighboring atoms. We find an overall decrease of magnetic moment as the clusters grow in size towards the bulk limit. Clusters with faceted surfaces are predicted to have magnetic moment lower than other clusters with similar size. As a result, the magnetic moment is observed to decrease as function of size in a nonmonotonic manner, which explains measurements performed at low temperatures.
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