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

Research output: Contribution to journalArticleScientificpeer-review


Research units

  • University of Oulu
  • Lappeenranta University of Technology


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

    Research areas

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

ID: 5461038