Fullerene antiferromagnetic reconstructed spinterface subsurface layer dominates multi-orbitals spin-splitting and large magnetic moment in C60

TL;DR

This study uses density functional theory to show that C60 molecules can reconstruct layered antiferromagnetic Cr(001) surfaces, significantly altering spin properties and inducing large magnetic moments, advancing understanding of organic-metal antiferromagnetic interfaces.

Contribution

It reveals that C60 adsorption reconstructs the AFM Cr surface, affecting multi-orbital spin-splitting and magnetic moments, which was not previously understood.

Findings

C60 bonds to the top two Cr layers with opposite spins

Surface reconstruction changes spin-split hybridization involving multiple orbitals

Reconstruction induces a large magnetic moment of 0.58 Bohr magnetons in C60

Abstract

The interfaces between organic molecules and metal surfaces with layered antiferromagnetic order have gained increasing interests in the field of antiferromagnetic spintronics. The C60 layered AFM spinterfaces have been studied for C60 bonded only to the outermost ferromagnetic layer. Using density functional theory calculations, here we demonstrate that C60 adsorption can reconstruct the layered AFM Cr(001) surface so that C60 bonds to the top two Cr layers with opposite spin direction. Surface reconstruction drastically changes C60 s spintronic properties 1 the spin-split p-d hybridization involve multi-orbitals of C60 and metal double layers, 2 the subsurface layer dominates the C60 spin properties, and 3) reconstruction induces a large magnetic moment in C60 of 0.58 B, which is a synergetic effect of the top two layers as a result of a magnetic direct-exchange interaction. Understanding these complex spinterfaces phenomena is a crucial step for their device applications. The surface reconstruction can be realized by annealing at above room temperature in experiments.