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

• Authors: P. Mikołajczyk , B. Stankiewicz
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

68.43.Bc; 68.43.Fg; 68.37.Ef

Discipline

• 68.43.Bc: Ab initiocalculations of adsorbate structure and reactions(for electronic structure of adsorbates, see 73.20.Hb; for adsorbate reactions, see also 82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces)
• 68.37.Ef: Scanning tunneling microscopy (including chemistry induced with STM)
• 68.43.Fg: Adsorbate structure (binding sites, geometry)

• Journal: Acta Physica Polonica A
• Year: 2008
• Volume: 114
• Issue: S
• Pages: S-71-S-76

Dates

published

2008-12

Contributors

author

P. Mikołajczyk

• Institute of Experimental Physics, University of Wrocław, pl. Maxa Borna 9, 50-204 Wrocław, Poland

author

B. Stankiewicz

• Institute of Experimental Physics, University of Wrocław, pl. Maxa Borna 9, 50-204 Wrocław, Poland

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Identifiers

DOI

10.12693/APhysPolA.114.S-71