The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study
- Author(s)
- Petr Kostelnik, Nicola Seriani, Georg Kresse, Anders Mikkelsen, Edvin Lundgren, Volker Blum, Tomas Sikola, Peter Varga, Michael A. Schmid
- Abstract
Using low energy electron diffraction (LEED), density functional theory (DFT) and scanning tunneling microscopy (STM), we have re-analyzed the Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide structure consisting, in the most recent model, of a strained PdO(1 0 1) layer on top of the Pd(1 0 0) surface [M. Todorova et al., Surf. Sci. 541 (2003) 101]. Both, DFT simulations using the Vienna Ab initio Simulation Package (VASP) and tensor LEED I(V) analysis of newly acquired LEED experimental data, show that the PdO(1 0 1) model is essentially correct. However, compared to the previous study, there is a horizontal shift of the PdO(1 0 1) layer with respect to the Pd(1 0 0) substrate. The atomic coordinates derived by DFT and LEED (RP = 0.162) are in excellent agreement with each other. We also present STM images with atomic resolution showing domain boundaries on the surface oxide and discuss the bonding geometry between the surface oxide and the substrate. © 2007 Elsevier B.V. All rights reserved.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Brno University of Technology, Lund University, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Technische Universität Wien
- Journal
- Surface Science
- Volume
- 601
- Pages
- 1574-1581
- No. of pages
- 8
- ISSN
- 0039-6028
- DOI
- https://doi.org/10.1016/j.susc.2007.01.026
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/the-pd-1-0-0--sqrt5--sqrt5-r-27--s-o-surface-oxide-a-leed-dft-and-stm-study(dcbaa843-ca23-46ef-b53d-7723f3857ba9).html