DFT study of reconstructed Cu(1 0 0) surface with high oxygen coverages

Teija Kangas*, Kari Laasonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

21 Citations (Scopus)

Abstract

Adsorption energies and structures of a Cu(1 0 0) surface with an oxygen coverage from 0.5 ML to 1.5 ML have been studied using DFT methods. The calculations include both on-surface and mixed on- and sub-surface sites for oxygen. Also several energy barriers for oxygen transfer below the surface have been calculated. Calculations show that mixed structures are energetically more favourable than pure on-surface adsorption at coverages higher than 0.75 ML and barriers for oxygen atoms are low, around 0.5 eV. Experimental results show that during the oxidation process, disordered metal penetrating islands were not seen until after several structural changes, where the oxygen is expected to be on the surface. This is an opposite trend to what we observed in our calculations. An explanation for this discrepancy is that the dissociation of oxygen molecules is very slow on a reconstructed Cu(1 0 0) surface. However, after dissociation, oxygen atoms will diffuse easily below the reconstructed surface and our calculations are in agreement with the experimentally observed disordered islands.

Original languageEnglish
Pages (from-to)3239-3245
Number of pages7
JournalSurface Science
Volume602
Issue number21
DOIs
Publication statusPublished - 1 Nov 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • Adsorption
  • Copper
  • Density functional calculations
  • Oxidation
  • Oxygen
  • Single crystal surfaces
  • Surface relaxation and reconstruction

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