First-principles study of structural stability, magnetism, and hyperfine coupling in hydrogen clusters adsorbed on graphene

Ahmad Ranjbar, Mohammad Saeed Bahramy, Mohammad Khazaei, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)

Abstract

Using first-principles electronic-structure calculations, we studied the structural and magnetic properties of various hydrogen clusters, including hydrogen monomer, dimers, trimers, tetramers, and hexamers adsorbed on a graphene surface. The magnetic behaviors of such defective systems were shown to strongly depend on the geometrical configuration of hydrogen atoms. The stability of the structures was demonstrated to be dependent on two important factors: the distance between hydrogen atoms and the strength of exchange couplings between the defect-induced magnetic moments. For the magnetic structures, the electron spins populate the quasilocalized pz -type states on specific carbon atoms. The presence of such quasilocalized p z -type states was shown to yield relatively strong hyperfine couplings at particular carbon sites in the neighborhood of hydrogen atoms.

Original languageEnglish
Article number165446
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number16
DOIs
Publication statusPublished - 2010 Oct 26

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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