近日，英国曼彻斯特大学Igor Roncevic团队报道了具有半Mbius拓扑结构的分子。相关论文发表在2026年3月5日出版的《科学》杂志上。

研究团队通过NaCl表面原子操控技术，成功合成了具有环绕碳环螺旋轨道特征的C13Cl2立体异构体。利用原子力显微镜解析了单重态的对映体几何构型，并通过扫描隧道显微镜绘制了其螺旋轨道密度分布图。

研究组发现，这种螺旋非平面单重态绕环一周扭转90°的π轨道基组符合半莫比乌斯拓扑结构特征。在此拓扑结构中，π轨道基组绕行两周后符号反转，绕行四周后恢复周期性。符合该边界条件的环上准粒子可解释为携带π/2贝里相位。研究组进一步实现了两种反向缠绕半莫比乌斯拓扑单重态与平面拓扑平庸三重态之间的可逆拓扑转换。包含量子硬件大规模样本基态计算的量子化学从头算多参考态计算表明，这种转换与螺旋赝Jahn-Teller效应相关。

附：英文原文

Title: A molecule with half-Mbius topology

Author: Igor Ronevi, Fabian Paschke, Yueze Gao, Leonard-Alexander Lieske, Lene A. Gdde, Stefano Barison, Samuele Piccinelli, Alberto Baiardi, Ivano Tavernelli, Jascha Repp, Florian Albrecht, Harry L. Anderson, Leo Gross

Issue&Volume: 2026-03-05

Abstract: Stereoisomers of C13Cl2 exhibiting helical orbitals around a ring of carbon atoms were synthesized by atom manipulation on NaCl surfaces. We resolved the enantiomeric geometries of the singlet states by atomic force microscopy and mapped their helical orbital densities by scanning tunnelling microscopy. A π-orbital basis of the helical, non-planar singlets that twists by 90° in one circulation is consistent with a half-Mbius topology. In such a topology, the π-orbital basis changes sign with respect to two circumnavigations and is periodic with respect to four circumnavigations. A quasiparticle on a ring with this boundary condition could be interpreted as carrying a Berry phase of π/2. We demonstrate reversible switching of the topology, between the two singlets of oppositely threaded half-Mbius topology, and the planar, topologically trivial, triplet state. Multireference calculations, including large-scale sample-based ab initio calculations executed on quantum hardware, reveal that the switching is associated with a helical pseudo Jahn-Teller effect.

DOI: aea3321

Source: https://www.science.org/doi/10.1126/science.aea3321