A molecule with half-Möbius topology

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Abstract
Stereoisomers of C 13 Cl 2 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 tunneling microscopy. A π-orbital basis of the helical, nonplanar singlets that twists by 90° in one circulation is consistent with a half-Möbius 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-Möbius topology and the planar, topologically trivial triplet state. Multireference calculations, including large-scale, sample-based ab initio calculations executed on quantum hardware, revealed that the switching is associated with a helical pseudo–Jahn-Teller effect.
Funding Information
  • Horizon 2020 Framework Programme (101019310)
  • Horizon 2020 Framework Programme (EP/X030075/1)
  • H2020 European Research Council (951519)
  • European Research Council (885606)

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