Doping graphene with a monovacancy: bonding and magnetism

[摘要] The possibility of creation of nanostructures on graphene and carbon nanotubes was investigated by placing different atoms at a single vacancy of graphene. Using the SIESTA software package and a high-throughput computing approach, we have consistently identified the binding energy and magnetic properties of 49 elements of the periodic table. The results show that all atomic species are stable at room temperature; some elements exhibit interesting magnetic behavior. E.g. Ni is not magnetic, whereas Al, Ga and P have magnetic moment. It is widely accepted that the rarity of metal-doped graphenes could be explained by the tendency of metal atoms to form clusters instead of doping. We analyzed corresponding binding energies and proved the opposite statement.

[发布机构] Institute of Silicate Chemistry of Russian Academy of Sciences, Adm. Makarova emb. 2, St. Petersburg; 199034, Russia^1;St. Petersburg State Electrotechnical University LETT, Pr. Popova 5, St. Petersburg; 197376, Russia^2

[效力级别] 天文学 [学科分类] 天文学(综合)

[关键词] Atomic species;Form clusters;High-throughput computing;Magnetic behavior;Metal atoms;Metal-doped;Periodic table;Single vacancies