First principles study of iron-based molecule grafted on graphene

TL;DR

This study uses first principles calculations to analyze how an iron-based magnetic molecule interacts with graphene, focusing on charge transfer, magnetization, and electronic properties relevant for spintronics applications.

Contribution

It provides a detailed ab initio analysis of the structural, electronic, and magnetic interactions between an iron molecule and graphene, highlighting potential spintronics uses.

Findings

Charge transfer occurs between the molecule and graphene

Magnetization is induced in the graphene sheet

Electronic properties of graphene are modified by the molecule

Abstract

Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron based magnetic molecule grafted on a graphene sheet using \textit{ab initio} calculations. In particular, the induced charge transfer and magnetization are described in terms of the coupling between the molecule and the graphene orbitals. This interaction and its effects on graphene electronic properties are determined and discussed in view of the potential utilization of graphene in spintronics.