Enhanced Magnetoresistance in Chiral Molecular Junctions

Volodymyr V. Maslyuk, Rafael Gutierrez, Arezoo Dianat, Vladimiro Mujica, Gianaurelio Cuniberti

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Chirality-induced spin selectivity (CISS) is a recently discovered effect, whose precise microscopic origin has not yet been fully elucidated; it seems, however, clear that spin-orbit interaction plays a pivotal role. Various model Hamiltonian approaches have been proposed, suggesting a close connection between spin selectivity and filtering and helical symmetry. However, first-principles studies revealing the influence of chirality on the spin polarization are missing. To clearly demonstrate the influence of the helical conformation on the spin polarization properties, we have carried out spin-dependent Density-Functional Theory (DFT) based transport calculations for a model molecular system. It consists of α-helix and β-strand conformations of an oligo-glycine peptide, which is bonded to a nickel electrode and to a gold electrode in a two-terminal setup, similar to a molecular junction or a local probe, for example, in STM or AFM configurations. We have found that the α-helix conformation displays a spin polarization, calculated through the intrinsic magneto-resistance of the junction, about 100-1000 times larger than the linear β-strand, clearly demonstrating the crucial role played by the molecular helical geometry on the enhancement of spin polarization associated with the CISS effect.

Original languageEnglish
Pages (from-to)5453-5459
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume9
Issue number18
DOIs
Publication statusPublished - Sep 20 2018

Fingerprint

Enhanced magnetoresistance
Spin polarization
Chirality
Conformations
chirality
Hamiltonians
Electrodes
selectivity
Magnetoresistance
polarization
Nickel
Gold
strands
helices
Glycine
Peptides
Density functional theory
Amino acids
Orbits
electrodes

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Enhanced Magnetoresistance in Chiral Molecular Junctions. / Maslyuk, Volodymyr V.; Gutierrez, Rafael; Dianat, Arezoo; Mujica, Vladimiro; Cuniberti, Gianaurelio.

In: Journal of Physical Chemistry Letters, Vol. 9, No. 18, 20.09.2018, p. 5453-5459.

Research output: Contribution to journalArticle

Maslyuk, Volodymyr V. ; Gutierrez, Rafael ; Dianat, Arezoo ; Mujica, Vladimiro ; Cuniberti, Gianaurelio. / Enhanced Magnetoresistance in Chiral Molecular Junctions. In: Journal of Physical Chemistry Letters. 2018 ; Vol. 9, No. 18. pp. 5453-5459.
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