Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 60: [MA] Joint Session "Surface Magnetism II" (jointly with O)
O 60.2: Vortrag
Donnerstag, 29. März 2012, 09:45–10:00, EB 301
The role of the chemical and van der Waals interactions in defining the spin-polarization at the hybrid graphene-metal interfaces — •Nicolae Atodiresei1, Vasile Caciuc1, Predrag Lazić2, Martin Callsen1, and Stefan Blügel1 — 1Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Massachusetts Institute of Technology, Cambridge, 02139 Massachusetts, USA
By performing density functional theory calculations we reveal the bonding mechanism and the adsorption geometry of graphene on Ir(111) and Co/Ir(111) surfaces. Our simulations included the van der Waals interactions by employing a semi-empirical [1] and an ab initio [2] approach, as implemented in the JuNoLo code [3]. The binding of the graphene to the metal is dominated by van der Waals interactions although, locally, a polar covalent-like chemical interaction takes place. In turn, this leads to strong variation of the local spin-polarization at the hybrid graphene-Co/Ir(111) interface. [1] S. Grimme, J. Comput. Chem. 27 1787 (2006); [2] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004); [3] P. Lazić et al., Comp. Phys. Commun. 181, 371 (2010).