Relationship between atomic and electronic structure of clean and oxygen covered copper (110) surface

We described the electronic band-structure of the clean and oxygen covered Cu(110) surface using a tight-binding method in a recursive layer by layer scheme. These are compared to angle-resolved ultraviolet photoelectron and angle-resolved inverse photoemission data. Good agreement for all (except image potential) surface states for the clean surface is obtained and also for the oxygen covered surface if the “ buckled-row” reconstruction is assumed, where alternate 〈001〉 copper rows are displaced outwardly by 0.6± 0.2 Å from the first layer and the oxygen atoms are located 0.1 ± 0.2 Å below these copper atoms. From this we conclude that the room temperature Cu(110)-p2 × 1-O superstructure is the result of a “buckled-row” reconstruction. The possibility of a “missing-row” reconstruction for the high temperature Cu(110)-p2 × 1-O superstructure is discussed