Graphene on Ir(111): Physisorption with chemical modulation

Abstract

The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å of the C atoms with their mean height h = (3.38 \pm 0.04) Å as measured by the X-ray standing wave (XSW) technique provides a benchmark for the applicability of the non-local functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and grapheneC atoms is observed, signaling a weak covalent bond formation.

accepted by Phys. Rev. Lett

References in corpus (6)

• Two Dimensional Ir-Cluster Lattices on Moiré of Graphene with Ir(111)
• Dirac Cones and Minigaps for Graphene on Ir(111)
• Unfolding first-principles band structures
• Unit cell of graphene on Ru(0001): a 25 x 25 supercell with 1250 carbon atoms
• Epitaxial graphene prepared by chemical vapor deposition on single crystal thin iridium films on sapphire
• Topographic and electronic contrast of the graphene moiré on Ir(111) probed by scanning tunneling microscopy and non-contact atomic force microscopy

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