First-principles study of electron transport through the single-molecule magnet Mn12

TL;DR

This study uses first-principles calculations to analyze electron transport in a single-molecule magnet Mn12, revealing spin filtering effects and environment-dependent charge distribution, advancing understanding beyond model Hamiltonian approaches.

Contribution

It demonstrates the robustness of spin filtering and highlights the influence of local environments on charge distribution in Mn12, providing new insights into molecular spintronics.

Findings

Spin filtering remains robust across different geometries.

Charge distribution is highly sensitive to local environments.

Identifies qualitative differences between charged states of Mn12.

Abstract

We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong dependence of charge distribution on local environments. The spin filtering remains robust with different molecular geometries and interfaces, and strong electron correlations, while the charge distribution over the Mn12 strongly depends on them. We point out a qualitative difference between locally charged and free-electron charged Mn12.