Theoretical Simulations of 0.25 Monolayer Iodine Adsorption on Cu(100)

Simulations of adsorption 0.25 monolayer of iodine on Cu(100) were performed using a local-orbital minimal basis technique based on density functional theory and compared with plane-wave basis results. It was found that iodine adsorption changes the spacings between surface layers of copper substrate and can cause the reconstruction of this surface to rhombus-like arrangement with a stable threefold hollow adsorption site. The calculated structure of I/Cu(100) is presented together with the simulated scanning tunneling microscopy images of this surface. The obtained results are discussed in comparison with experimental results.