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Chiral spin selectivity and chiroptical activity in helical molecules.
Solmar Varela1, Rafael Gutierrez1, Gianaurelio Cuniberti1,2
1Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany.
The Journal of Chemical Physics
|September 16, 2024
Summary
Chiral structures exhibit Chiral-Induced Spin Selectivity (CISS) without external magnetic fields. Our model links CISS to molecular chirality, spin-orbit coupling, and decoherence, predicting spin signatures in chiroptical activity.
Area of Science:
- Physics
- Chemistry
- Materials Science
Background:
- Chiral structures display chiroptical activity (COA) via coupled electric and magnetic responses.
- Non-magnetic chiral systems exhibit Chiral-Induced Spin Selectivity (CISS) without external magnetic fields, typically in linear, two-terminal measurements.
Purpose of the Study:
- To model Chiral-Induced Spin Selectivity (CISS) as an intrinsic molecular effect.
- To establish the fundamental physics linking molecular chirality, spin-orbit coupling, and decoherence to CISS.
- To predict observable spin signatures in chiroptical activity.
Main Methods:
- Developed a theoretical model incorporating chirality, spin-orbit coupling (meV scale), and decoherence.
- Derived the coupling between electronic systems and polarized electromagnetic radiation.
- Quantified spin-dependent polarization rotation power using the Rosenfeld tensor.
Main Results:
- Predicted characteristic spin signatures in chiroptical activity (COA) arising from CISS.
- Demonstrated that CISS can lead to net spin polarization at molecular terminations.
- The model's predictions align with experimental observations of electron transfer in donor-acceptor complexes.
Conclusions:
- Chiral-Induced Spin Selectivity (CISS) is an intrinsic molecular phenomenon driven by chirality, spin-orbit coupling, and decoherence.
- CISS offers potential explanations for chiral species separation and interactions with magnetic surfaces.
- The theoretical framework provides a basis for understanding and predicting spin-related optical phenomena in chiral molecules.
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