The DOI matches its Crossref record; 27 of the 27 references it cites were found in a registry or an index.
Graphene on Ni(111): Strong interaction and weak adsorption
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 $\ensuremath{\pi}$ orbitals and Ni ${d}_{{z}^{2}}$ states at a binding distance of 2.17 \AA{}, 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.
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Cites
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Van der Waals Density Functional for General Geometries
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Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Random-phase approximation and its applications in computational chemistry and materials science
Ren, X., Rinke, P., Joas, C., & Scheffler, M. (2012) · Journal of Materials Science · doi:10.1007/s10853-012-6570-4 · Cited by 610
Metadata
- Authors
- Mittendorfer, F., Garhofer, A., Redinger, J., Klimeš, J., Harl, J., & Kresse, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2011-11-21
- Volume
- 84
- Issue
- 20
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2320287746
- Cited by
- 266
- References
- 27
- FWCI
- 14.10
- Type
- journal article
- Language
- en
- Open access
- closed
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