Journal Article

PreJuSER-16070

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Graphene on Ir(111): Physisorption with Chemical Modulation

Busse, C. ; Lazic, P. ; Djemour, R. ; Coraux, J. ; Gerber, T. ; Atodiresei, N.FZJ* ; Caciuc, V.FZJ* ; Brako, R. ; N'Diaye, A. T. ; Blügel, S.FZJ* ; Zegenhagen, J. ; Michely, T.

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7312  doi:10.1103/PhysRevLett.107.036101

Abstract: The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height (h) over bar = 3.41 angstrom of the C atoms with their mean height (h) over bar = (3.38 +/- 0.04) angstrom as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal 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 moire unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation.

Keyword(s): J

Note: P.L. thanks the AvH foundation for support. Financial support of the DFG (Forschergruppe 912, Bu2197/2-1, Mi581/17-2) is gratefully acknowledged. The computations were performed on JUROPA and JUGENE supercomputers at the Julich Supercomputing Center, Forschungszentrum Julich (Germany). The authors thank the staff at ESRF for technical assistance.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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