TY  - JOUR
AU  - Busse, C.
AU  - Lazic, P.
AU  - Djemour, R.
AU  - Coraux, J.
AU  - Gerber, T.
AU  - Atodiresei, N.
AU  - Caciuc, V.
AU  - Brako, R.
AU  - N'Diaye, A.T.
AU  - Blügel, S.
AU  - Zegenhagen, J.
AU  - Michely, T.
TI  - Graphene on Ir(111): Physisorption with Chemical Modulation
JO  - Physical review letters
VL  - 107
SN  - 0031-9007
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-16070
SP  - 036101
PY  - 2011
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000292690400004
DO  - DOI:10.1103/PhysRevLett.107.036101
UR  - https://juser.fz-juelich.de/record/16070
ER  -