2023/07/23 by Li, Yixin, Qiu, Hongrong, Bo, Maolin
#Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2307.12211
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 C80 can be introduced to improve their stability. In this study, we optimized five core shell structures, C80+M13 (V, Mn, Cr, Ni, Co), and calculated their electromagnetic properties using density functional theory.We determined that there is electron transfer between C80 and the transition metal clusters near the Fermi surface, and that the d orbitals contribute most to the magnetism of the structure. C80+Ni13 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.