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Electrically tuned hyperfine spectrum in neutral Tb(II)(CpiPr5)2 single-molecule magnet
Robert L Smith1, Aleksander L Wysocki2, Kyungwha Park2
1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.
Physical Chemistry Chemical Physics : PCCP
|September 23, 2020
Summary
Researchers propose using divalent lanthanide complexes for molecular spin qubits. Their study shows electrical fields can tune nuclear spin interactions, a key step for quantum computing applications.
Area of Science:
- Quantum Computing
- Molecular Magnetism
- Quantum Information Science
Background:
- Molecular spin qubits are crucial for quantum computing, requiring long coherence times and non-invasive control.
- Previous work demonstrated electrical tuning of nuclear spin qubit levels in solid-state dopant systems.
- Divalent lanthanide (Ln) complexes offer potential for strong electron-nuclear spin interactions.
Purpose of the Study:
- To investigate the potential of divalent lanthanide complexes for electrical control of molecular nuclear spins.
- To explore the electronic structure and hyperfine interactions in a specific Tb(ii) complex.
- To assess the feasibility of electrical tuning for quantum computing applications.
Main Methods:
- Utilized the complete active space self-consistent field (CASSCF) method.
- Incorporated spin-orbit interaction using the restricted active space state interaction (RASSI) approach.
- Calculated hyperfine interaction parameters and electronic-nuclear spectra.
Main Results:
- Identified low-energy states arising from specific electronic configurations (4f8(6s,5dz2)1, 4f8(5dx2-y2)1, 4f8(5dxy)1).
- Observed hyperfine interaction an order of magnitude stronger than in Tb(iii)Pc2 SMMs due to enhanced Fermi contact interaction.
- Demonstrated electrical field-induced tuning of electronic-nuclear level separations (hyperfine Stark effect).
Conclusions:
- Divalent lanthanide complexes exhibit strong electron-nuclear spin interactions suitable for molecular qubits.
- The demonstrated hyperfine Stark effect enables electrical control over molecular nuclear spins.
- These findings suggest promising applications for molecular nuclear spins in quantum computing.
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