On-surface and sub-surface oxygen on ideal and reconstructed Cu(1 0 0)

Teija Kangas, K. Laasonen, A. Puisto, H. Pitkänen, M. Alatalo

Research output: Contribution to journalArticleScientificpeer-review

37 Citations (Scopus)


In order to understand the first steps of the Cu(1 0 0) oxidation we performed first principles calculations for on-surface and sub-surface oxygen on this surface. According to our calculations, the adsorption energies for all on-surface site oxygen atoms increase, whereas the energies of the sub-surface atoms decrease with the increasing oxygen coverage. At coverage 1 ML and higher on the reconstructed surface, structures including both on- and sub-surface atoms are energetically more favourable than structures consisting only of on-surface adsorbates. On the ideal (1 0 0) surface this change can be perceived at coverage 0.75 ML.

Original languageEnglish
Pages (from-to)62-69
Number of pages8
JournalSurface Science
Issue number1
Publication statusPublished - 10 Jun 2005
MoE publication typeA1 Journal article-refereed


  • Copper
  • Density functional calculations
  • Oxidation
  • Oxygen
  • Single crystal surfaces


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