Institute of Computational and Theoretical Studies
Atomic nitrogen chemisorption on graphene with extended line defects
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. © 2012 The Royal Society of Chemistry.
Source Publication Title
Journal of Materials Chemistry
Royal Society of Chemistry
Link to Publisher's Edition
Li, Yu, Ji-Chang Ren, Rui-Qin Zhang, Zijing Lin, and Michel A. Van Hove. "Atomic nitrogen chemisorption on graphene with extended line defects." Journal of Materials Chemistry 22.39 (2012): 21167-21172.