| Graphene, a flat, monolayer, sp2hybridized, tightly packed, one atom thick with two-dimensional carbon lattice arrangement, with non-magnetic and zero gap unique properties, which is the building block for all the other graphitic materials. Due to its unique structure and novel properties, make graphene promising candi-date for the high-performance nano-electronic devices, composite materials, field emission materials, gas sensors and energy sources etc.In this paper, in order to understand the effects of adsorbing nanowire of Fe or Co on graphene, we have investigated the electronic structures and magnetism by proceed first principles calculations of Density Functional Theory combining with the generalized gradient approximation. the distance between each couple metal atoms on metal line are perfectly matched with the graphene lattice parameter, and the metal atom lied above the hole center of graphene. The optimized distance between Fe、Co nanowires and graphene are1.955A and1.78A, respectively. The total magnetic moments of two hybrid systems are3.104μB and1.695μB. The magnetic moments of Fe atoms are2.914μB, while it is1.645μB of Co atoms, and the carbon atoms on graphene gained very small induced magnetic moments, which are-0.013μB and-0.010μB, respectively. Through analysing the Density of States, we found the3d state electrons of Fe and Co hybrided with the π state electron of graphene which are perpendicular to the fleet of graphene, therefore sp-d hybridization formed between metal atoms and carbon atoms. |
PDF Full Text Request