The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study

Autor(en)

Petr Kostelnik, Nicola Seriani, Georg Kresse, Anders Mikkelsen, Edvin Lundgren, Volker Blum, Tomas Sikola, Peter Varga, Michael A. Schmid

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Brno University of Technology, Lund University, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Technische Universität Wien

Journal

Surface Science

Band

601

Seiten

1574-1581

Anzahl der Seiten

8

ISSN

0039-6028

DOI

https://doi.org/10.1016/j.susc.2007.01.026

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/dcbaa843-ca23-46ef-b53d-7723f3857ba9