Formation of a missing row reconstruction on a Cu(100) surface: An atom scale density functional theory based study

► Missing row reconstruction of Cu(100) is caused by adsorbed oxygen atoms. ► In this study it is proved that adsorbed O atoms alone on the surface do not cause the reconstruction. ► However, extra Cu atoms on the surface promote the missing row formation. ► Possible intermediate state, missing-row + added row structure, was also detected.