Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation

Aloysius Soon, Lindee Wong, Bernard Delley, Catherine Stampfl

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

We perform first-principles density-functional-theory calculations to determine the stability and associated physical and electronic properties of different adsorption phases of N on Cu (100) and Cu (110) substrates for coverages ranging from 0.125 to 1 monolayer (ML). For N on Cu (100), we consider adsorption in fourfold hollow sites while for N on Cu (110), we consider various adsorption sites including N-induced missing-row surface reconstructions and the surface nitridelike, "pseudo-(100)" reconstruction. We report the atomic and electronic structure and compare with analogous results for N/Cu (111). By combining results from our previous study of the N/Cu (111) system with the current investigations, we predict the possible morphology of a Cu crystal in different nitrogen environments by performing a Wulff construction at appropriate chemical potentials of nitrogen. We also find that all low-energy N/Cu surface structures-namely, Cu (100) -c (2×2) -N and the surface nitrides found on Cu (110) and Cu (111)-share a common geometric feature: i.e., surface nanopatterns resembling 1 atomic layer of Cu3 N (100). These nanopatterned structures exist for a narrow range of nitrogen chemical potentials before the onset of bulk Cu3 N, unless kinetically hindered. This qualitative behavior of the predicted formation of thin-surface nitridelike structures prior to the bulk nitride material is very similar to that for transition-metal surfaces in an oxygen atmosphere, where surface oxidelike structures are predicted to be thermodynamically stable prior to bulk oxide formation.

Original languageEnglish
Article number125423
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number12
DOIs
Publication statusPublished - 2008 Mar 28

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Copper
Nitrogen
Nanoparticles
nitrogen
atmospheres
copper
nanoparticles
Chemical potential
Adsorption
Nitrides
adsorption
nitrides
Crystal atomic structure
Surface reconstruction
Surface structure
Electronic properties
Oxides
Electronic structure
Transition metals
Density functional theory

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "We perform first-principles density-functional-theory calculations to determine the stability and associated physical and electronic properties of different adsorption phases of N on Cu (100) and Cu (110) substrates for coverages ranging from 0.125 to 1 monolayer (ML). For N on Cu (100), we consider adsorption in fourfold hollow sites while for N on Cu (110), we consider various adsorption sites including N-induced missing-row surface reconstructions and the surface nitridelike, {"}pseudo-(100){"} reconstruction. We report the atomic and electronic structure and compare with analogous results for N/Cu (111). By combining results from our previous study of the N/Cu (111) system with the current investigations, we predict the possible morphology of a Cu crystal in different nitrogen environments by performing a Wulff construction at appropriate chemical potentials of nitrogen. We also find that all low-energy N/Cu surface structures-namely, Cu (100) -c (2×2) -N and the surface nitrides found on Cu (110) and Cu (111)-share a common geometric feature: i.e., surface nanopatterns resembling 1 atomic layer of Cu3 N (100). These nanopatterned structures exist for a narrow range of nitrogen chemical potentials before the onset of bulk Cu3 N, unless kinetically hindered. This qualitative behavior of the predicted formation of thin-surface nitridelike structures prior to the bulk nitride material is very similar to that for transition-metal surfaces in an oxygen atmosphere, where surface oxidelike structures are predicted to be thermodynamically stable prior to bulk oxide formation.",
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Morphology of copper nanoparticles in a nitrogen atmosphere : A first-principles investigation. / Soon, Aloysius; Wong, Lindee; Delley, Bernard; Stampfl, Catherine.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 77, No. 12, 125423, 28.03.2008.

Research output: Contribution to journalArticle

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