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CaY@C2: Exploring Molecular Qubits with Ca-Y Metal-Metal Bonds
Jiawei Qiu1, Laura Abella2, Xiya Du3,4
1College of Chemistry, Chemical Engineering, and Materials Science and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu 215123, P.R. China.
Journal of the American Chemical Society
|August 21, 2024
Summary
Researchers created novel alkaline-earth (Ae) and rare-earth metal-metal bonds within fullerene cages. These Ca-Y bonds exhibit unique electronic properties, showing potential for quantum information processing applications.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Quantum Computing
Background:
- Metal-metal bonding is fundamental to chemistry, but alkaline-earth (Ae) element bonds are rare due to high electropositivity.
- Heavier Ae elements like Ca, Sr, and Ba present unique challenges for forming stable metal-metal bonds.
Purpose of the Study:
- To report the synthesis and characterization of heteronuclear di-EMFs containing unprecedented single-electron Ca-Y metal-metal bonds.
- To investigate the electronic structure, bonding characteristics, and quantum properties of these novel metal-metal bonds.
- To explore the potential of these fullerene-encapsulated compounds as molecular qubits.
Main Methods:
- Single-crystal X-ray crystallography to determine structural parameters.
- Continuous-wave Electron Paramagnetic Resonance (CW-EPR) spectroscopy to detect unpaired electrons.
- Density Functional Theory (DFT) calculations to analyze bonding and electronic structure.
- Pulsed EPR spectroscopy to study electron spin quantum coherence and decoherence times.
Main Results:
- Two heteronuclear di-EMFs, CaY@C82 and CaY@C80, were synthesized and characterized.
- Single-crystal X-ray crystallography confirmed Ca and Y encapsulation within fullerene cages with a Ca-Y distance of 3.691 Å in CaY@C82.
- EPR studies revealed a doublet signal, indicating an unpaired electron localized between Ca and Y, confirming a single-electron Ca-Y metal-metal bond with covalent character.
- DFT calculations supported the experimental findings, highlighting orbital overlap between Ca and Y.
- Pulsed EPR demonstrated efficient suppression of spin-lattice relaxation and decoherence due to the protective fullerene cage.
- CaY@C82 exhibited a maximum decoherence time of 7.74 μs at 40 K, behaving as an electron spin qubit.
Conclusions:
- An unprecedented alkaline-earth-rare-earth metal-metal bond (Ca-Y) has been stabilized within fullerene cages.
- The unique bonding character results in robust electron spin properties, making these compounds promising candidates for molecular qubits.
- This work opens new avenues for exploring metal-metal bonding in endohedral fullerenes and their applications in quantum information processing.
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