This title appears in the Scientific Report :
2010
Please use the identifier:
http://hdl.handle.net/2128/28971 in citations.
Please use the identifier: http://dx.doi.org/10.1088/1367-2630/12/11/113016 in citations.
Graphene on the Ir(111) surface: from van der Waals to strong bonding
Graphene on the Ir(111) surface: from van der Waals to strong bonding
We calculated the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We used the density functional theory approach supp...
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Personal Name(s): | Brako, R. |
---|---|
Sokcevic, D. / Lazic, P. / Atodiresei, N. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IFF-1 Quanten-Theorie der Materialien; IAS-1 |
Published in: | New journal of physics, 12 (2010) S. 113016 |
Imprint: |
[Bad Honnef]
Dt. Physikalische Ges.
2010
|
Physical Description: |
113016 |
DOI: |
10.1088/1367-2630/12/11/113016 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
New Journal of Physics
12 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1088/1367-2630/12/11/113016 in citations.
We calculated the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We used the density functional theory approach supplemented with the recently developed van der Waals-density function (vdW-DF) non-local correlation functional. The latter is essential for treating the vdW interaction, which is crucial for the adsorption distances and energies of the rather weakly bound graphene. When additional iridium atoms are put on top of graphene, the electronic structure of C atoms acquires the sp(3) character and strong bonds with the iridium atoms are formed. We discuss the validity of the approximations used and their relevance to other graphene-metal systems. |