Matysik S, Papp C, Görling A (2018)
Publication Language: English
Publication Status: Published
Publication Type: Journal article
Publication year: 2018
Publisher: AMER CHEMICAL SOC
Book Volume: 122
Pages Range: 26105-26110
Journal Issue: 45
Graphene and the Ni(111) surface have almost identical unit cells, enabling the synthesis of high-quality graphene layers in perfect registry with the Ni surface in simple 1 x 1 unit cells. The relative orientation of graphene to the Ni(111) surface, however, is an open puzzle: up to three different structures (top-fcc, top-hcp, and bridge-top) have been found experimentally. The present dispersion-corrected ab initio density-functional theory study on the adsorption of graphene on Ni(111) reveals a dependence of the adsorption geometry on the concentration of subsurface interstitial carbon and presents a possible solution to this puzzle. At very high local interstitial carbon concentrations, we observe only physisorption. At intermediate concentrations, chemisorbed top-hcp graphene is energetically most favorable whereas at low concentrations bridge-top and top-fcc are the preferred chemisorbed structures.
APA:
Matysik, S., Papp, C., & Görling, A. (2018). Solving the Puzzle of the Coexistence of Different Adsorption Geometries of Graphene on Ni(111). Journal of Physical Chemistry C, 122(45), 26105-26110. https://dx.doi.org/10.1021/acs.jpcc.8b09438
MLA:
Matysik, Sabine, Christian Papp, and Andreas Görling. "Solving the Puzzle of the Coexistence of Different Adsorption Geometries of Graphene on Ni(111)." Journal of Physical Chemistry C 122.45 (2018): 26105-26110.
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