2005/04/30 by R. Shaltaf, Ersen Mete, E. Mete +2
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Ion-surface interactions and analysis #Nuclear Physics and Applications #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.72.205415
published as Phys. Rev. B 72, 205415 (2005) · 8 pages, 7 figures
openalex publication_date 2005/11/09 · arxiv created 2005/11/10 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation coverage corresponds to 1 ML adsorption with two Cs atoms occupying the double layer model sites. While the energy bands spectra of the 0.5 ML covered surface is of metallic nature, we found that 1 ML Cs adlayer leads to a semiconducting surface. The results for the electronic behavior and surface work function suggest that adsorption of Cs takes place via polarized covalent bonding. The nature of the Cs-Si bond shows a hybrid character of s\penalty1000-\hskip0ptp type implying a limited charge transfer from the adsorbate to the substrate.