Atomic, electronic and magnetic structure of graphene/iron and nickel interfaces: theory and experiment

TL;DR

This study combines theoretical calculations and experimental measurements to investigate how graphene coverage affects the atomic, electronic, and magnetic properties of iron and nickel interfaces, revealing substrate-dependent variations and magnetic behaviors.

Contribution

It provides new insights into the substrate-specific effects of graphene coverage on magnetic and electronic structures through combined theory and experiment.

Findings

Graphene coverage causes significant changes in iron's orbital and magnetic properties.

Nickel's electronic and magnetic properties are less affected by graphene coverage.

Experimental results show ferromagnetic iron and superparamagnetic nickel nanoparticles with graphene.

Abstract

First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms of the metallic substrates. The coverage of the iron surface by mono- and few-layer graphene induces significant changes in the orbital occupancies and exchange interactions between the layers in contrast to the case of a nickel substrate for which changes in the orbital ordering and exchange interactions are much smaller. Experimental measurements demonstrate the presence of ferromagnetic fcc-iron in Fe@C nanoparticles and the superparamagnetic behavior of Ni@C nanoparticles.