Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems

Han, Yong; Lai, King C.; Lii-Rosales, Ann; Tringides, Michael C.; Evans, James W.; Thiel, Patricia A.

doi:10.1016/j.susc.2019.01.009

Title: Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems

Journal Article · 24 January 2019 · Surface Science

DOI: https://doi.org/10.1016/j.susc.2019.01.009 · OSTI ID:1492339

Han, Yong ^[1];

^[1]; Lii-Rosales, Ann ^[1]; Tringides, Michael C. ^[1]; Evans, James W. ^[1]; Thiel, Patricia A. ^[1]

Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

We have generated precise values for several key energies that are relevant to Cu-graphene or Cu-graphite systems. Such systems may find technological applications that range from graphene synthesis, to condensation heat transfer, to electrical contacts to graphene, to composites. Using density functional theory, we have calculated surface energies of the three low-index faces of bulk Cu. We find that these surface energies, calculated with the PBEsol functional, are significantly higher than with the more common PBE functional and agree more closely with experiment. We have also calculated the surface energies of graphene and graphite, the exfoliation energy between graphene and graphite, and the adhesion energies between graphene or graphite and a Cu(111) slab. The adhesion energy between a carbon layer and Cu(111) is close to the exfoliation energy and cleavage energy of graphite, the four sets of values spanning a range of only 0.394 to 0.456 J/m². Our results are consistent with the earlier experimental observation of three-dimensional growth of Cu on top of graphite. The energies are also used to perform a continuum Winterbottom analysis and also discrete (atomistic) variants of this analysis to predict the equilibrium shapes of Cu particles supported on graphite.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; AC02-07CH11358

OSTI ID:: 1492339

Report Number(s):: IS-J--9814

Journal Information:: Surface Science, Journal Name: Surface Science Vol. 685; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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