• 文献标题:   Spin polarization in graphene nanoribbons functionalized with nitroxide
  • 文献类型:   Article
  • 作  者:   MOROZOV V, TRETYAKOV E
  • 作者关键词:   graphene, graphene nanoribbon, molecular magnetism, nitronyl nitroxide, quantum chemical calculation
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Novosibirsk State Univ
  • 被引频次:   3
  • DOI:   10.1007/s00894-019-3944-4
  • 出版年:   2019

▎ 摘  要

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.