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Related Experiment Video

Updated: Jun 25, 2026

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities
11:42

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities

Published on: July 24, 2015

First principles study of the graphene/Ru(0001) interface.

De-en Jiang1, Mao-Hua Du, Sheng Dai

  • 1Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. jiangd@ornl.gov

The Journal of Chemical Physics
|February 26, 2009
PubMed
Summary

Annealing ruthenium (Ru) metal with carbon impurities facilitates large-scale graphene growth. Density functional theory reveals buckling in graphene due to carbon-ruthenium bonding, with a more stable 3.0 nm superstructure.

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Area of Science:

  • Materials Science
  • Surface Science
  • Condensed Matter Physics

Background:

  • Graphene growth on metal substrates is crucial for electronic applications.
  • Residual carbon impurities in ruthenium (Ru) can influence graphene formation.
  • Scanning tunneling microscopy (STM) has identified superstructures in graphene/Ru(0001) interfaces.

Purpose of the Study:

  • To investigate the atomic structure and bonding of graphene/Ru(0001) superstructures.
  • To determine the relative stability of different graphene/Ru(0001) interface phases.
  • To understand the mechanism of graphene buckling and its effect on interfacial adhesion.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Optimization of experimentally observed graphene/Ru(0001) superstructures.

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  • Analysis of interfacial carbon-ruthenium (C-Ru) bonding and atomic arrangements.

    • Main Results:

    • Two superstructures (3.0 nm and 2.7 nm periodicity) were optimized.
    • Interfacial C-Ru bonding at atop sites causes graphene to buckle, forming humps of ~1.7 Å.
    • The 3.0 nm superstructure exhibits stronger interfacial adhesion and is thermodynamically more stable.

    Conclusions:

    • Carbon impurities play a key role in graphene buckling on Ru(0001).
    • The 3.0 nm superstructure represents the more stable phase due to optimized C-Ru bonding and lattice matching.
    • Understanding these interfacial interactions is vital for controlled graphene synthesis.