Theoretical Simulations of 0.25 Monolayer Iodine Adsorption on Cu(100) |
| P. Mikołajczyk and B. Stankiewicz
Institute of Experimental Physics, University of Wrocław, pl. Maxa Borna 9, 50-204 Wrocław, Poland |
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| Received: 16 05 2008 |
| 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. |
| DOI: 10.12693/APhysPolA.114.S-71 PACS numbers: 68.43.Bc, 68.43.Fg, 68.37.Ef |