Berlin 2012 – wissenschaftliches Programm
MA 37.2: 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  and an ab initio  approach, as implemented in the JuNoLo code . 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.  S. Grimme, J. Comput. Chem. 27 1787 (2006);  M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004);  P. Lazić et al., Comp. Phys. Commun. 181, 371 (2010).