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O: Fachverband Oberflächenphysik

O 23: Graphene: Electronic Properties and Transport (jointly with HL, MA and TT)

O 23.2: Vortrag

Montag, 11. März 2013, 16:15–16:30, H17

Ab initio study of graphene nano domes on Ir(111) surface — •Vasile Caciuc, Nicolae Atodiresei, and Stefan Blügel — Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Recently, in a combined experimental and theoretical work we have unveiled the bonding mechanism of graphene on Ir(111) surface as physisorption with a local chemical modulation [1]. In this contribution we extend our previous density functional theory (DFT) study to analyse the bonding of graphene nano domes on a clean and an oxygen pre-covered Ir(111) substrate.

As previously shown [1], the inclusion of the long-range van der Waals interactions is mandatory and in our ab initio study these dispersion interactions were considered at a semi-empirical [2] or first-principle [3] level, the latter as implemented in our real-space JuNoLo code [4]. In particular, the non-local correlation vdW-DF functional [3] provides an unique visual insight on the origin of a different graphene bonding on Ir(111) due to a non-local and a semi-local description of the correlation effects in DFT.

[1] C. Busse et al., Phys. Rev. Lett. 107, 036101 (2011).

[2] S. Grimme, J. Comput. Chem. 27, 1787 (2006).

[3] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004).

[4] P. Lazić et al., Comp. Phys. Commun. 181, 371 (2010).