Spin polarization in graphene nanoribbons functionalized with nitroxide

Spin polarization in graphene nanoribbons functionalized with nitroxide Full article

Journal

Journal of Molecular Modeling
ISSN: 1610-2940 , E-ISSN: 0948-5023

Output data

Year: 2019, Volume: 25, Number: 3, Article number : 58, Pages count : DOI: 10.1007/s00894-019-3944-4

Tags

Graphene; Graphene nanoribbons; Molecular magnetism; Nitronyl nitroxides; Quantum chemical calculations

Authors

Morozov Vitaly ^1,2 , Tretyakov Evgeny ^2,3

Affiliations

1	(Данные Web of science) Int Tomog Ctr, 3a Inst Skaya Str, Novosibirsk 630090, Russia
2	(Данные Web of science) Novosibirsk State Univ, 2 Pirogova Str, Novosibirsk 630090, Russia
3	(Данные Web of science) NN Vorozhtsov Inst Organ Chem, 9 Ac Lavrentiev Ave, Novosibirsk 630090, Russia

Fine-tuning of magnetic states via an understanding of spin injection on the edge of graphene nanoribbons should allow for greater flexibility of the design of graphene-based spintronics. On the basis of calculations, we predict that coupling constants of the exchange interaction in the series of nitroxide-functionalized ribbon compounds are antiferromagnetic across the ribbons with values 0.2-0.4cm(-1) and ferromagnetic along the ribbon with absolute values from 0.05 to 0.07cm(-1). Such interacting nitroxide groups induce spin polarization of the edge states of stable graphene nanoribbons.

Morozov V. , Tretyakov E.
Spin polarization in graphene nanoribbons functionalized with nitroxide
Journal of Molecular Modeling. 2019. V.25. N3. 58 . DOI: 10.1007/s00894-019-3944-4 WOS Scopus РИНЦ

Published online:	Feb 9, 2019
Published print:	Mar 1, 2019

Web of science	WOS:000458218700004
Scopus	2-s2.0-85061270701
Elibrary	38683617
OpenAlex	W2911893853