Slow Spin Relaxation in Single Endohedral Fullerene Molecules

TL;DR

This study investigates endohedral fullerene molecules with transition metal cores, revealing their potential as stable, high-anisotropy quantum spin systems with long coherence times suitable for quantum technologies.

Contribution

First-principles calculations and spin dynamics analyses demonstrate the stability, magnetic properties, and long coherence times of M@C28 molecules, highlighting their potential in quantum applications.

Findings

Many M@C28 molecules have stable magnetization.

Some exhibit giant magnetic anisotropy energy.

Coherence times up to several milliseconds at ~10K.

Abstract

Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with different transition metal cores were explored through systematic first-principles calculations and spin dynamics analyses. Many of them have stable magnetization, giant magnetic anisotropy energy and bias-tunable structure. In particular, some of them may have coherence time up to several milliseconds for their quantum spin states at high temperature (~10K) after full consideration of spin-vibration couplings. These results suggest that these M@C28 provide a rich pool for the development of single-molecule magnets, magnetic molecular junctions, and molecular qubits.