This title appears in the Scientific Report :
2011
Please use the identifier:
http://hdl.handle.net/2128/7312 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevLett.107.036101 in citations.
Graphene on Ir(111): Physisorption with Chemical Modulation
Graphene on Ir(111): Physisorption with Chemical Modulation
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 s...
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Personal Name(s): | Busse, C. |
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Lazic, P. / Djemour, R. / Coraux, J. / Gerber, T. / Atodiresei, N. / Caciuc, V. / Brako, R. / N'Diaye, A.T. / Blügel, S. / Zegenhagen, J. / Michely, T. | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Published in: | Physical review letters, 107 (2011) S. 036101 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
036101 |
DOI: |
10.1103/PhysRevLett.107.036101 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review Letters
107 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevLett.107.036101 in citations.
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. |