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11:42
Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities
Published on: July 24, 2015
Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation
Thomas Olsen1, Jun Yan, Jens J Mortensen
1Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark. tolsen@fysik.dtu.dk
Physical Review Letters
|November 24, 2011
Summary
We studied graphene on metal surfaces using advanced computational methods. Adsorption involves a balance between chemical bonding and van der Waals forces, revealing distinct binding sites.
Area of Science:
- Computational materials science
- Surface science
- Condensed matter physics
Background:
- Graphene adsorption on transition metals is crucial for electronic applications.
- Accurate theoretical descriptions require accounting for both covalent and dispersive forces.
- Common density functional theory approximations struggle with van der Waals interactions.
Purpose of the Study:
- To compute potential energy surfaces for graphene on Cu(111), Ni(111), and Co(0001).
- To accurately model both chemical and van der Waals interactions in these systems.
- To understand the competition between chemisorption and physisorption.
Main Methods:
- Density functional theory (DFT) combined with the random phase approximation (RPA).
- Calculation of potential energy surfaces for adsorption systems.
- Analysis of electronic structure and bonding characteristics.
Main Results:
- RPA accurately describes both covalent and van der Waals interactions, unlike standard DFT functionals.
- Graphene adsorption on Cu(111), Ni(111), and Co(0001) exhibits a delicate balance.
- Two distinct adsorption minima were identified: a close-range chemisorption and a longer-range physisorption state.
Conclusions:
- The random phase approximation is essential for accurate modeling of graphene-metal interactions.
- Adsorption is governed by a competition between chemisorption and physisorption.
- Understanding these binding mechanisms is key for designing graphene-based electronic devices.
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