Unusual magnetic properties of functionalized graphene nanoribbons

Menghao Wu, Xiao Cheng Zeng, Puru Jena

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


The edge-induced magnetism of graphene nanoribbons (GNRs) has been found to be highly unstable at room temperature, thus making it difficult for spintronics applications under ambient conditions. Using first-principles calculations, we propose a way to overcome this problem by embedding transition-metal atoms into functionalized GNRs. We show that due to low or vanishing reaction barriers, 3d transition-metal atoms can be easily embedded into GNR once they are functionalized by -F or -CN groups. A systematic study of these materials shows fascinating magnetic properties; Co-embedded systems not only have high magnetic anisotropy energies hundreds of times larger than that of pure GNR and bulk Co, but also, the magnetic preferential directions can be switched by an electric field. Mn-embedded systems exhibit giant magnetic moments and half-metallicity with greatly enhanced stability. Under a small amount of biaxial strain, the magnetic moment of every Mn atom in such a Mn-embedded system can be increased by 2.1 μB due to a change in the dxy orbital occupancy, and its Curie temperature is estimated to be over 1000 K.

Original languageEnglish (US)
Pages (from-to)2482-2488
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number15
StatePublished - Aug 1 2013


  • cyano
  • first-principles calculations
  • fluorine
  • graphene nanoribbons
  • metal-embedded

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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