Phenalenyls as tunable excellent molecular conductors and switchable spin filters

Manuel Smeu; Oliver L.A. Monti; Dominic McGrath

doi:10.1039/d1cp04037e

Phenalenyls as tunable excellent molecular conductors and switchable spin filters

Manuel Smeu, Oliver L.A. Monti, Dominic McGrath

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

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.

Original language	English (US)
Pages (from-to)	24106-24110
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	23
Issue number	42
DOIs	https://doi.org/10.1039/d1cp04037e
State	Published - Nov 14 2021

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/d1cp04037e

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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.",

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AU - Smeu, Manuel

AU - Monti, Oliver L.A.

AU - McGrath, Dominic

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N2 - 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.

AB - 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.

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Phenalenyls as tunable excellent molecular conductors and switchable spin filters

Abstract

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