Issue 42, 2021

Phenalenyls as tunable excellent molecular conductors and switchable spin filters

Abstract

Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We employ density functional theory-based non-equilibrium Green's function (NEGF-DFT) calculations to show that this class of molecules exhibits tunable spin- and charge-transport properties in single molecule junctions. Our simulations identify the design principles and interplay between unusually high conductivity and strong spin-filtering.

Graphical abstract: Phenalenyls as tunable excellent molecular conductors and switchable spin filters

Supplementary files

Article information

Article type
Communication
Submitted
02 Sep 2021
Accepted
15 Oct 2021
First published
18 Oct 2021

Phys. Chem. Chem. Phys., 2021,23, 24106-24110

Phenalenyls as tunable excellent molecular conductors and switchable spin filters

M. Smeu, O. L. A. Monti and D. McGrath, Phys. Chem. Chem. Phys., 2021, 23, 24106 DOI: 10.1039/D1CP04037E

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