Year: 2005
Type: article
Abstract: 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 $s\text{\penalty1000-\hskip0pt}p$ type implying a limited charge transfer from the adsorbate to the substrate.
Source: Physical Review B
Authors: R. Shaltaf, E. Mete, Ş. Ellialtıoğlu
Institutions: Middle East Technical University, Balıkesir University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2089518939