Abstract:
: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. Graphical abstract Exchange coupling constants inducing spin polarization in graphene nanoribbons functionalized with nitroxides.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Morozov V,Tretyakov Edoi
10.1007/s00894-019-3944-4subject
Has Abstractpub_date
2019-02-09 00:00:00pages
58issue
3eissn
1610-2940issn
0948-5023pii
10.1007/s00894-019-3944-4journal_volume
25pub_type
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