发表机构
Huazhong University of Science and Technology; Wuhan National High Magnetic Field Center（华中科技大学; 武汉国家强磁场中心）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
针对三叶结分子中手性诱导自旋选择性的超高自旋极化现象，提出离散几何自旋轨道耦合框架，定量解释实验并预测CISS效应。
AI 中文摘要
手性诱导自旋选择性（CISS）的起源仍然难以捉摸，而拓扑打结分子中的超高自旋极化（SP）也尚未得到解释。我们开发了一个用于分子结的离散几何自旋轨道耦合（SOC）框架，解决了连续模型之外的特定位点曲率和电流分配效应。对于三叶结分子，该框架量化了位点分辨的几何SOC，达到约120 meV，比轻原子的固有SOC大近两个数量级。与基底耦合的苯单元承载最大电流和显著的几何SOC，主导了CISS效应。该框架定量重现了测量的SP、温度依赖的磁阻（MR）和ΔMR趋势，确立了离散几何SOC作为拓扑打结分子中CISS的预测工具。
英文摘要
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 $\sim$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 $Δ$MR trends, establishing discrete geometric SOC as a predictive tool for CISS in topologically knotted molecules.
Comments7 pages, 4 figures
