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

Abstract

Transition metal clusters have a broad spectrum of potential applications in electronic and magnetic devices owing to their unique properties. Protective shells 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 density functional theory.We determined that there is electron transfer between C${}_{80}$ and the transition metal clusters near the Fermi surface, and that the d orbitals contribute most to the magnetism of the structure. C${}_{80}$+Ni${}_{13}$ was antiferromagnetic. The magnetic properties of the clusters were significantly altered, revealing antiferromagnetism. The results establish a theoretical starting point for tuning the electronic and magnetic properties of 13-atom clusters embedded in fullerene cages.