ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

Chiral-Induced Spin Selectivity: A Symmetry Analysis of Electronic Transmission

preprint
revised on 29.10.2019 and posted on 29.10.2019 by Martin Sebastian Zöllner, Solmar Varela, Ernesto Medina, Vladimiro Mujica, Carmen Herrmann
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 non-vanishing spin polarization in helical structures. Based on 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.

Funding

DFG HE 5675/4-1

History

Email Address of Submitting Author

carmen.herrmann@chemie.uni-hamburg.de

Institution

University of Hamburg

Country

Germany

ORCID For Submitting Author

0000-0002-9496-0664

Declaration of Conflict of Interest

No conflict of interest

Version Notes

First version

Exports