A computational analysis of graphene adhesion on amorphous silica

Eunsu Paek, Gyeong S. Hwang

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We present a computational analysis of the morphology and adhesion energy of graphene on the surface of amorphous silica (a-SiO2). The a-SiO2 model surfaces obtained from the continuous random network model-based Metropolis Monte Carlo approach show Gaussian-like height distributions with an average standard deviation of 2.91 ± 0.56 Å, in good agreement with existing experimental measurements (1.68-3.7 Å). Our calculations clearly demonstrate that the optimal adhesion between graphene and a-SiO2 occurs when the graphene sheet is slightly less corrugated than the underlying a-SiO2 surface. From morphology analysis based on fast Fourier transform, we find that graphene may not conform well to the relatively small jagged features of the a-SiO2 surface with wave lengths of smaller than 2 nm, although it generally exhibits high-fidelity conformation to a-SiO2 topographic features. For 18 independent samples, on average the van der Waals interaction at the graphene/a-SiO 2 interface is predicted to vary from EvdW 0.93 eV to 1.56 eV per unit cross-sectional area (nm2) of the a-SiO2 slab, depending on the choice of 12-6 Lennard-Jones potential parameters, while the predicted strain energy of corrugated graphene on a-SiO2 is Est=0.25-0.36 eV/nm2. The calculation results yield the graphene/a-SiO2 adhesion energy of about Ead 0.7-1.2 eV/nm, given Ead=EvdW-Est. We also discuss how the adhesive strength is affected by the morphological conformity between the graphene sheet and the a-SiO2 surface.

Original languageEnglish
Article number164901
JournalJournal of Applied Physics
Issue number16
StatePublished - 28 Apr 2013

Bibliographical note

Funding Information:
We acknowledge National Science Foundation (CBET-0933557) and Robert A. Welch Foundation (F-1535) for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.


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