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000016070 084__ $$2WoS$$aPhysics, Multidisciplinary
000016070 1001_ $$0P:(DE-HGF)0$$aBusse, C.$$b0
000016070 245__ $$aGraphene on Ir(111): Physisorption with Chemical Modulation
000016070 260__ $$aCollege Park, Md.$$bAPS$$c2011
000016070 300__ $$a036101
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000016070 440_0 $$04925$$aPhysical Review Letters$$v107$$x0031-9007$$y3
000016070 500__ $$3POF3_Assignment on 2016-02-29
000016070 500__ $$aP.L. thanks the AvH foundation for support. Financial support of the DFG (Forschergruppe 912, Bu2197/2-1, Mi581/17-2) is gratefully acknowledged. The computations were performed on JUROPA and JUGENE supercomputers at the Julich Supercomputing Center, Forschungszentrum Julich (Germany). The authors thank the staff at ESRF for technical assistance.
000016070 520__ $$aThe 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.
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000016070 7001_ $$0P:(DE-HGF)0$$aLazic, P.$$b1
000016070 7001_ $$0P:(DE-HGF)0$$aDjemour, R.$$b2
000016070 7001_ $$0P:(DE-HGF)0$$aCoraux, J.$$b3
000016070 7001_ $$0P:(DE-HGF)0$$aGerber, T.$$b4
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000016070 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevLett.107.036101
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