Atomic nitrogen chemisorption on graphene with extended line defects

Yu Li, Ji Chang Ren, Rui Qin Zhang*, Zijing Lin, M. A. Van Hove

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

15 Citations (Scopus)


The adsorption of N atoms onto a graphene substrate with extended line defects (ELDs) has been investigated by first-principles calculations. In the presence of recently observed extended line defects, the N adatom can be adsorbed onto both top and bridge sites of the graphene lattice. We demonstrate that chemisorption on ELDs in graphene can substantially affect their structural and electronic properties, depending in particular on specific adsorption sites and density. We also find that magnetism can be induced in ELD-graphene by nitrogenation at suitable N densities; a higher density of N adsorption onto the core carbon atoms of the ELD removes this.

Original languageEnglish
Pages (from-to)21167-21172
Number of pages6
JournalJournal of Materials Chemistry
Issue number39
Publication statusPublished - 21 Oct 2012

Scopus Subject Areas

  • Chemistry(all)
  • Materials Chemistry


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