Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5421920 | Surface Science | 2015 | 6 Pages |
Abstract
The adsorption of Fe atom on graphene is studied by first-principles Density Functional Theory. The structural, electronic, and magnetic properties are analyzed at different coverages, all preserving C6v symmetry for the Fe adatom. We observed that binding energies, magnetic moments, and adsorption distances rapidly converge as the size of the supercell increases. Among the considered supercells, those constituted by 3n graphene unit cells show a very peculiar behavior: the adsorption of a Fe atom induces the opening of a spin-dependent gap in the band structure. In particular, the gap amounts to tenths of eV in the majority spin component, while in the minority one it has a width of about 1 eV for the 3 Ã 3 supercell and remains significant even at very low coverages (0.25 eV for θ â 2%). The charge redistribution upon Fe adsorption has also been analyzed according to state of the art formalisms indicating an appreciable charge transfer from Fe to the graphene layer.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
E. del Castillo, F. Cargnoni, S. Achilli, G.F. Tantardini, M.I. Trioni,