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

No Thumbnail Available
Date
2019-01-24
Authors
Han, Yong
Lai, King
Lii-Rosales, Ann
Tringides, Michael
Evans, James
Thiel, Patricia
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Research Projects
Organizational Units
Organizational Unit
Organizational Unit
Physics and Astronomy
Physics and astronomy are basic natural sciences which attempt to describe and provide an understanding of both our world and our universe. Physics serves as the underpinning of many different disciplines including the other natural sciences and technological areas.
Organizational Unit
Materials Science and Engineering
Materials engineers create new materials and improve existing materials. Everything is limited by the materials that are used to produce it. Materials engineers understand the relationship between the properties of a material and its internal structure — from the macro level down to the atomic level. The better the materials, the better the end result — it’s as simple as that.
Organizational Unit
Journal Issue
Is Version Of
Versions
Series
Department
Ames National LaboratoryPhysics and AstronomyMaterials Science and EngineeringChemistry
Abstract

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 0.394–0.456 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.

Comments
Description
Keywords
Citation
DOI
Copyright
Collections