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Transition metal clusters have a broad spectrum of potential applications inelectronic and magnetic devices owing to their unique properties. Protectiveshells such as fullerene C$_{80}$ can be introduced to improve their stability.In this study, we optimized five core shell structures, C$_{80}$+M$_{13}$ (V,Mn, Cr, Ni, Co), and calculated their electromagnetic properties using densityfunctional theory.We determined that there is electron transfer betweenC$_{80}$ and the transition metal clusters near the Fermi surface, and that thed orbitals contribute most to the magnetism of the structure.C$_{80}$+Ni$_{13}$ was antiferromagnetic. The magnetic properties of theclusters were significantly altered, revealing antiferromagnetism. The resultsestablish a theoretical starting point for tuning the electronic and magneticproperties of 13-atom clusters embedded in fullerene cages.

Spin fluctuations and charge properties of core shell C$_{80}$+M$_{13}$ (V, Mn, Cr, Ni, Co)