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Optical Control of Living Cells Electrical Activity by Conjugated Polymers
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Controlling Zero-Field Splitting in Molecular Spin Qubits via Conjugation with Insights into Optical Addressability
Soumyasree Jena1, Kalpak Ghosh1,2, Sharma S R K C Yamijala1,2,3,4
1Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036 India.
The Journal of Physical Chemistry. A
|February 10, 2026
Summary
Researchers tuned molecular spin qubits using chromium-acene complexes by adjusting ligand conjugation length. This molecular design strategy enhances zero-field splitting (ZFS) for improved qubit performance and optical addressability.
Area of Science:
- Quantum computing
- Molecular magnetism
- Materials science
Background:
- Molecular spin qubits offer scalable quantum computing alternatives.
- Performance relies on zero-field splitting (ZFS) and singlet-triplet gaps (ΔEST).
Purpose of the Study:
- To tailor ZFS in chromium-acene complexes by tuning ligand conjugation length.
- To investigate the impact of fused rings in polyacene ligands on qubit properties.
Main Methods:
- Multireference ab initio calculations were employed.
- Investigated chromium-acene complexes with varying polyacene ligand conjugation lengths.
Main Results:
- Axial ZFS parameter (D) increases with ligand conjugation length; transverse component (E) remains negligible.
- Enhanced D values result from spin-spin correlations and amplified spin-orbit coupling.
- Complexes show optical addressability and X-band EPR compatibility with |D| < 9 GHz and ΔEST (1.09-1.29 eV).
Conclusions:
- Ligand conjugation length is a viable molecular design strategy for tuning magnetic anisotropy in molecular spin qubits.
- Chromium-acene complexes demonstrate potential for robust spin-optical interfaces in quantum applications.
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