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Updated: Jun 3, 2026

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

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

Published on: July 24, 2015

Interface structure and mechanics between graphene and metal substrates: a first-principles study.

Zhiping Xu¹, Markus J Buehler

¹Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|March 17, 2011

Summary

Density functional theory reveals nickel-graphene interfaces exhibit stronger adhesion than copper-graphene due to nickel

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Area of Science:

Condensed matter physics
Materials science
Surface science

Background:

Graphene's unique 2D structure offers technological potential and fundamental physics insights.
Graphene-metal interfaces are critical for electronics, thermal management, and electromechanical devices.

Purpose of the Study:

Investigate graphene-metal interface structure and mechanical interactions.
Compare copper (111) and nickel (111) substrates with graphene.
Understand interfacial properties for nanoelectronic and nanocomposite applications.

Main Methods:

Density functional theory (DFT)-based calculations.
Analysis of cohesive energy, strength, and electronic structure.
Focus on atomic geometry and interfacial energy profiles.

Main Results:

Nickel-graphene interfaces show stronger cohesive energy than copper-graphene due to nickel's d-orbitals.
Interfacial cohesive energy profiles exhibit a complex shape not described by simple models.
Atomic geometry directly correlates with interface strength and electronic properties.

Conclusions:

DFT provides detailed understanding of graphene-metal interfacial properties.
Results aid in predicting performance of graphene-based devices and materials.
Data can inform development of force fields for molecular dynamics simulations.