TY - JOUR

T1 - Spin polarization in graphene nanoribbons functionalized with nitroxide

AU - Morozov, Vitaly

AU - Tretyakov, Evgeny

PY - 2019/2/9

Y1 - 2019/2/9

N2 - 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 0.2–0.4 cm −1 and ferromagnetic along the ribbon with absolute values from 0.05 to 0.07 cm −1 . Such interacting nitroxide groups induce spin polarization of the edge states of stable graphene nanoribbons.

AB - 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 0.2–0.4 cm −1 and ferromagnetic along the ribbon with absolute values from 0.05 to 0.07 cm −1 . Such interacting nitroxide groups induce spin polarization of the edge states of stable graphene nanoribbons.

KW - Graphene

KW - Graphene nanoribbons

KW - Molecular magnetism

KW - Nitronyl nitroxides

KW - Quantum chemical calculations

KW - THERMAL-STABILITY

KW - TRANSPORT

KW - EDGE

UR - http://www.scopus.com/inward/record.url?scp=85061270701&partnerID=8YFLogxK

U2 - 10.1007/s00894-019-3944-4

DO - 10.1007/s00894-019-3944-4

M3 - Article

C2 - 30737560

AN - SCOPUS:85061270701

VL - 25

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 3

M1 - 58

ER -