First-principles study of the adsorption of oxygen atoms on copper nanowires

Influence of one CO molecule on structural and electronic properties of monatomic Cu chain

“…They have shown that the N and N 2 contaminated Cu nanowires exhibit very strong p-d bonds, in such a way Cu atoms can be extracted from a stable tip and join into the wire upon stretching. In our previous work, we have found that the long bridge site at the edge of the foursquare Cu nanowires is the most stable site for a single oxygen adsorption [27]. However, few theoretical and experimental investigations of the physical properties of monatomic Cu chains in present of CO impurity have been reported so far.…”