Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission

Martin Sebastian Zöllner, Solmar Varela, Ernesto Medina, Vladimiro Mujica, Carmen Herrmann

Research output: Contribution to journalArticlepeer-review

60 Scopus citations


The chiral-induced spin selectivity (CISS) effect, which describes the spin-filtering ability of diamagnetic structures like DNA or peptides having chiral symmetry, has emerged in the past years as the central mechanism behind a number of important phenomena, like long-range biological electron transfer, enantiospecific electrocatalysis, and molecular recognition. Also, CISS-induced spin polarization has a considerable promise for new spintronic devices and the design of quantum materials. The CISS effect is attributed to spin-orbit coupling, but a sound theoretical understanding of the surprising magnitude of this effect in molecules without heavy atoms is currently lacking. We are taking an essential step into this direction by analyzing the importance of imaginary terms in the Hamiltonian as a necessary condition for nonvanishing spin polarization in helical structures. On the basis of first-principles calculations and analytical considerations, we perform a symmetry analysis of the key quantities determining transport probabilities of electrons of different spin orientations. These imaginary terms originate from the spin-orbit coupling, and they preserve the Hermitian nature of the Hamiltonian. Hence, they are not related to the breaking of time-reversal symmetry resulting from the fact that molecules are open systems in a junction. Our symmetry analysis helps to identify essential constraints in the theoretical description of the CISS effect. We further draw an analogy with the appearance of imaginary terms in simple models of barrier scattering, which may help understanding the unusually effective long-range electron transfer in biological systems.

Original languageEnglish
Pages (from-to)2914-2929
Number of pages16
JournalJournal of Chemical Theory and Computation
Issue number5
StatePublished - 12 May 2020
Externally publishedYes


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