Fe adatoms along Bi lines on H/Si(001): Patterning atomic magnetic chains

The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are much more stable on sites closer to the Bi nanolines being able to form one-dimensional atomic arrays. The most stable structure occurs on a missing dimer line aside the Bi dimers, which corresponds to an array with distances between Fe adatoms of about 8 Ang. In this array the irons are coupled antiferromagnetically with spin magnetic moment of about 1.5 Bohr magnetons per Fe atom, whereas the coupling exchange interactions is found to be of 14.4 meV. We also estimate a large magnetic anisotropy energy for the Fe adatom of about 3 meV/atom. In addition, the electronic band structure of the Fe array at the most stable structure shows a magnetic half-metal behavior.Comment: 5 pages, 5 figures, accepted in AP

Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.Comment: 6 pages, 5 figures; 8 pages, http://www.hindawi.com/journals/jnt/2011/203423

Hydrogenated grain boundaries in graphene

We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a single H is more stable at grain boundary defect. The electronic structure of the grains boundaries upon hydrogen adsorption have been examined. Further total energy calculations indicate that the adsorption of two H on two neighbor carbons, forming a basic unit of graphane, is more stable at the defect region. Therefore, we expect that these extended defects would work as a nucleation region for the formation of a narrow graphane strip embedded in graphene region