Identification of the c(10 × 6)-CN/Cu(0 0 1) surface structure

- The saturated c(10 × 6)-CN/Cu(0 0 1) surface structure has been identified using DFT.
- The optimal sequence of surface structures is seen not to contain a reconstruction of the surface Cu ion cores.
- The structure contains a significant localisation of the surface Cu 4s binding states.
- Analysis of the surface Cu 4s suggests that surface state localisation is a driving force in the centred transition seen during the growth of this system.