Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

Matthew Fishman, Houlong Zhuang, Kiran Mathew, William Dirschka, Richard G. Hennig

Research output: Contribution to journalArticle

93 Citations (Scopus)

Abstract

Surface energies are important for predicting the shapes of nanocrystals and describing the faceting and roughening of surfaces. Copper surfaces are of particular interest in recent years since they are the preferred surfaces for growing graphene using chemical vapor deposition. In this study we calculate the surface energies of copper for the three low-index facets (111), (100), and (110) and one high-index facet, (210), using density-functional theory with both the local-density approximation and various parametrizations of the generalized-gradient approximation to the exchange-correlation functional. To assess the accuracy of the different functionals, we obtain the average surface energies of an isotropic crystal using a broken-bond model. We use this method, which can be generalized to other crystal structures, to compare calculated surface energies to experimental surface energies for fcc crystals. We find that the recent exchange-correlation functionals AM05 and PBEsol are the most accurate functionals for calculating the surface energies of copper. To determine how solvents affect the surface energies of copper, we perform calculations using a continuum solvation model. We find that aqueous solvation changes the overall magnitude of the surface energies only slightly but leads to more isotropic surface energies.

Original languageEnglish (US)
Article number245402
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number24
DOIs
StatePublished - Jun 3 2013
Externally publishedYes

Fingerprint

Solvation
Interfacial energy
functionals
surface energy
solvation
Copper
Ion exchange
copper
flat surfaces
Local density approximation
Crystals
Graphite
approximation
Nanocrystals
Graphene
crystals
Density functional theory
Chemical vapor deposition
nanocrystals
graphene

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper. / Fishman, Matthew; Zhuang, Houlong; Mathew, Kiran; Dirschka, William; Hennig, Richard G.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 24, 245402, 03.06.2013.

Research output: Contribution to journalArticle

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