Electronic and magnetic properties of bilayer graphene with intercalated adsorption atoms C, N and O S. J. Gong $^{1}$[*], W. Sheng$^{2}$, Z. Q. Yang$^{2}$, J. H. Chu1 , 3 1. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China 2. National Laboratory for Surface Physics, Fudan University, Shanghai 200433, China. and 3. Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200241, China Abstract We present an ab - initio density function theory to investigate the electronic and magnetic struc- tures of the bilayer graphene with intercalated atoms C, N, and O. The intercalated atom although initially positioned at the middle site of the bilayer interval will finally be adsorbed to one graphene layer. Both N and O atoms favor the bridge site (i.e. above the carbon-carbon bonding of the lower graphene layer), while the C atom prefers the hollow site (i.e. just above a carbon atom of the lower graphene layer and simultaneously below the center of a carbon hexagon of the upper layer). Concerning the magnetic property, both C and N adatoms can induce itinerant Stoner magnetism by introducing extended or quasilocalized states around the Fermi level. Full spin polarization can be obtained in N-intercalated system and the magnetic moment mainly focuses on the N atom. In C-intercalated system, both the foreign C atom and some carbon atoms of the bilayer graphene are induced to be spin-polarized. N and O atoms can easily get electrons from carbon atoms of bilayer graphene, which leads to Fermi level shifting downward to valence band and thus producing the metallic behavior in bilayer graphene. PACS Numbers: 71.15.Mb, 73.43.Cd, 81.05. Uw Typeset by REVT E X 1 arXiv:1001.0803v1 [cond-mat.mtrl-sci] 6 Jan 2010