Spin polarization in graphene nanoribbons functionalized with nitroxide

Spin polarization in graphene nanoribbons functionalized with nitroxide Научная публикация

Журнал

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

Вых. Данные

Год: 2019, Том: 25, Номер: 3, Номер статьи : 58, Страниц : DOI: 10.1007/s00894-019-3944-4

Ключевые слова

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

Авторы

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

Организации

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

Опубликована online:	9 февр. 2019 г.
Опубликована в печати:	1 мар. 2019 г.

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