Abstract
Charge and spin dynamics are addressed in chiral molecules immediately after their instantaneous coupling to an external metallic reservoir. This work describes how a spin polarization is induced in the chiral structure as a response to the charge dynamics. The dynamics indicate that chiral induced spin selectivity is an excited state phenomenon that in the transient regime can be partly captured using a simplistic single-particle description but in the stationary limit definitively shows that electron correlations, e.g., electron–vibration interactions, crucially contribute to sustain an intrinsic spin anisotropy that can lead to a nonvanishing spin selectivity. The dynamics, moreover, provide insight into enantiomer separation, due to different acquired spin polarizations.
Highlights
Charge and spin dynamics are addressed in chiral molecules immediately after their instantaneous coupling to an external metallic reservoir
While the transmission pertains to the linear response regime, the ground state properties of the molecule, it is often typically the result of a single-particle description that under stationary conditions cannot account for the excited state properties that underlie spin selectivity in chiral molecules
Recent experiments demonstrate that a measurable spin polarization can be obtained whenever chiral molecules are interfaced with metallic surfaces.[43,46−48] Through the anomalous Hall effect, chiral molecules were, for instance, shown to control the magnetism in thin Co layers[43,46] and enantiomer separation on nonmagnetic metals,[47] whereas Yu− Shiba−Rusinov states[49−51] were observed in the vicinity of chiral molecules on the surface of superconducting NbSe2.48 Related to these observations are the results showing strongly enantiomer-dependent binding energies on ferromagnetic metals.[52−57] Theoretically, enantiomer separation was addressed in refs 29 and 30 for molecules in contact with ferromagnetic metal, based on descriptions in which the effective electronic exchange plays a crucial role in the magnetic response
Summary
Charge and spin dynamics are addressed in chiral molecules immediately after their instantaneous coupling to an external metallic reservoir. While excited states appear to be crucial, the question of how spin polarization emerges in chiral molecules when they are in contact with a metal remains open.
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