Graphene on Ni(111): Strong interaction and weak adsorption
- Author(s)
- Florian Mittendorfer, A Garhofer, Josef Redinger, Jirí Klimeš, Judith Harl, Georg Kresse
- Abstract
The adsorption of graphene on Ni(111) has been investigated on the basis of the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation (RPA). Although we find a significant hybridization between the graphene pi orbitals and Ni d(z)2 states at a binding distance of 2.17 angstrom, the adsorption energy is still in the range of a typical physisorption (67 meV per carbon). An important contribution to the energy is related to a decrease in the exchange energy resulting from the adsorption-induced lower symmetry in the graphene layer. The energetics can be well reproduced using the computationally significantly cheaper van der Waals density functional theory with an appropriately chosen exchange-correlation functional.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Center for Computational Materials Science, CMS, University College London, Technische Universität Wien
- Journal
- Physical Review B
- Volume
- 84
- No. of pages
- 4
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.84.201401
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/80885644-e2d9-49aa-9156-d5427c064150