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Slow Spin Relaxation in Single Endohedral Fullerene Molecules

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.