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

研究成果: Article査読

46 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号165446
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
82
16
DOI
出版ステータスPublished - 2010 10 26

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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