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

TL;DR

This study uses density functional theory to analyze the electronic and magnetic properties of C80 fullerenes with embedded transition metal clusters, revealing electron transfer and magnetic behavior changes.

Contribution

It provides new insights into the magnetic and electronic properties of C80+M13 clusters, especially their electron transfer and magnetic states, which were not previously detailed.

Findings

Electron transfer occurs between C80 and metal clusters near the Fermi surface.

The d orbitals dominate the magnetism of the structures.

C80+Ni13 exhibits antiferromagnetic behavior.

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.