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Transmission Eigenvalues in Chiral Molecular Junctions
Ulrich Pototschnig1, Sumit Naskar1,2, Thorsten Hansen3
1Department of Chemistry, Universität Hamburg, HARBOR Bldg. 610, Luruper Chaussee 149, 22761 Hamburg, Germany.
ACS Omega
|July 24, 2026
Summary
Chiral-induced spin selectivity (CISS) in molecular junctions depends on the number of transmission eigenvalues. Realistic systems show at least two significant eigenvalues, impacting CISS effect relevance.
Area of Science:
- Condensed Matter Physics
- Molecular Electronics
- Organic Chemistry
Background:
- Chiral-induced spin selectivity (CISS) arises from the interaction between molecular chirality and electron spin.
- CISS is observed in magnetoresistance measurements of chiral molecular junctions.
- Current theoretical models often simplify chiral systems, prompting investigation into realistic molecular junctions.
Purpose of the Study:
- To investigate the electron transport characteristics of realistic chiral molecular junctions.
- To determine how deviations from idealized models affect CISS.
- To assess the role of transmission eigenvalues in CISS.
Main Methods:
- Focus on the number of nonzero transmission eigenvalues as a measure of deviation from idealized models.
- Computational analysis of electron transport in various chiral molecular junctions.
- Comparison of CISS in systems with differing numbers of significant transmission eigenvalues.
Main Results:
- All investigated realistic chiral molecular junctions exhibit at least two transmission eigenvalues above the noise threshold.
- The prominence of these eigenvalues varies depending on the specific molecular structure and anchoring groups.
- Unsubstituted [6]-helicene, thio-[6]-helicene, [6]-carboxyhelicene, and α-helix pentapeptides show pronounced eigenvalues.
Conclusions:
- Realistic chiral molecular junctions possess multiple transmission eigenvalues that are crucial for CISS.
- The number and magnitude of transmission eigenvalues correlate with the strength of the CISS effect.
- Further experimental studies comparing molecules with varying transmission eigenvalues are recommended to validate their role in CISS.
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