Atomic nitrogen chemisorption on graphene with extended line defects

Abstract

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.