Graphene on Ir(111) surface: From van der Waals to strong bonding

Abstract

We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We use the Density Functional Theory approach supplemented by the recently developed vdW-DF nonlocal correlation functional. The latter is essential for treating the van der Waals interaction, which is crucial for the adsorption distances and energies of the rather weakly bound graphene. When additional iridium atoms are put on top of graphene, the electronic structure of C atoms acquires the sp3 character and strong bonds with the iridium atoms are formed. We discuss the validity of the approximations used, and the relevance for other graphene-metal systems.

References in corpus (5)

• Doping graphene with metal contacts
• Two Dimensional Ir-Cluster Lattices on Moiré of Graphene with Ir(111)
• Dirac Cones and Minigaps for Graphene on Ir(111)
• Graphene on metals: a Van der Waals density functional study
• Unit cell of graphene on Ru(0001): a 25 x 25 supercell with 1250 carbon atoms

Cited by in corpus (13)

• Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator
• Graphene on Ir(111): Physisorption with chemical modulation
• The mechanism of caesium intercalation of graphene
• Graphene on metallic surfaces: problems and perspectives
• In-plane orientation effects on the electronic structure, stability and Raman scattering of monolayer graphene on Ir(111)
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Graphene on Ir(111) characterized by angle-resolved photoemission
• Universal classification of twisted, strained and sheared graphene moiré superlattices
• Scaling of the energy gap in pattern-hydrogenated graphene
• Phonon drag thermopower in graphene in equipartition regime
• Common surface structures of graphene and Au(111) : The effect of rotational angle on adsorption and electronic properties
• Orientation-dependent binding energy of graphene on palladium
• Drag of electrons in graphene by substrate surface polar phonons