Theory of Chirality-Induced Spin Selectivity in Trefoil-knot Molecules
Abstract
The origin of chirality-induced spin selectivity (CISS) remains elusive, and ultrahigh spin polarization (SP) in topologically knotted molecules is unexplained. We develop a discrete geometric spin-orbit coupling (SOC) framework for molecular junctions, resolving site-specific curvature and current-partition effects beyond continuous models. For trefoil-knot molecules, it quantifies site-resolved geometric SOC, reaching ∼120 meV, nearly two orders of magnitude larger than intrinsic SOC of light atoms. The substrate-coupled benzene unit, carrying the largest current and remarkable geometric SOC, dominates the CISS effect. The framework quantitatively reproduces measured SP, temperature-dependent magnetoresistance (MR) and ΔMR trends, establishing discrete geometric SOC as a predictive tool for CISS in topologically knotted molecules.
Related
- EPR as a probe for the mechanisms of chirality-induced spin selectivity in photoinduced charge transfer
- Symmetry considerations in chirality-induced spin selectivity
- Electron-electron interactions mediated by overdamped vibrations: Implications for chirality-induced spin selectivity
- Chirality-induced spin selectivity due to an emergent molecular orbital moment
- Two Exceptional-Point Regimes in the Spinterface Model of Chirality-Induced Spin Selectivity
BibTeX
@misc{sun2026theory,
title = {{Theory of Chirality-Induced Spin Selectivity in Trefoil-knot Molecules}},
author = {Xi Sun and Shu-Zheng Zhou and Kai-Yuan Zhang and Hua-Hua Fu},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.01732},
eprint = {2610.01732},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.01732},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Theory of Chirality-Induced Spin Selectivity in Trefoil-knot Molecules
AU - Xi Sun
AU - Shu-Zheng Zhou
AU - Kai-Yuan Zhang
AU - Hua-Hua Fu
PY - 2026
DA - 2026/10/01
PB - arXiv
DO - 10.48550/arxiv.2610.01732
UR - https://arxiv.org/abs/2610.01732
AB - The origin of chirality-induced spin selectivity (CISS) remains elusive, and ultrahigh spin polarization (SP) in topologically knotted molecules is unexplained. We develop a discrete geometric spin-orbit coupling (SOC) framework for molecular junctions, resolving site-specific curvature and current-partition effects beyond continuous models. For trefoil-knot molecules, it quantifies site-resolved geometric SOC, reaching ∼120 meV, nearly two orders of magnitude larger than intrinsic SOC of light atoms. The substrate-coupled benzene unit, carrying the largest current and remarkable geometric SOC, dominates the CISS effect. The framework quantitatively reproduces measured SP, temperature-dependent magnetoresistance (MR) and ΔMR trends, establishing discrete geometric SOC as a predictive tool for CISS in topologically knotted molecules.
ER -