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

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.

Authors:
 [1]; ORCiD logo [1];  [2];  [1];  [1];  [3]
  1. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Chemistry; Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1542585
DOE Contract Number:  
AC02-07CH11358; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 685; Journal Issue: C; Journal ID: ISSN 0039-6028
Country of Publication:
United States
Language:
English

Citation Formats

Han, Yong, Lai, King C., Lii-Rosales, Ann, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems. United States: N. p., 2019. Web. doi:10.1016/j.susc.2019.01.009.
Han, Yong, Lai, King C., Lii-Rosales, Ann, Tringides, Michael C., Evans, James W., & Thiel, Patricia A. Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems. United States. doi:10.1016/j.susc.2019.01.009.
Han, Yong, Lai, King C., Lii-Rosales, Ann, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Mon . "Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems". United States. doi:10.1016/j.susc.2019.01.009.
@article{osti_1542585,
title = {Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems},
author = {Han, Yong and Lai, King C. and Lii-Rosales, Ann and Tringides, Michael C. and Evans, James W. and Thiel, Patricia A.},
abstractNote = {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.},
doi = {10.1016/j.susc.2019.01.009},
journal = {Surface Science},
issn = {0039-6028},
number = C,
volume = 685,
place = {United States},
year = {2019},
month = {7}
}