Stressing Pd atoms: Initial oxidation of the Pd(1 1 0) surface

Autor(en)

Rasmus Westerström, Cornelis J. Weststrate, Andrea Resta, Anders Mikkelsen, J. Schnadt, Jesper N. Andersen, Edvin Lundgren, Michael A. Schmid, Nicola Seriani, Judith Harl, Florian Mittendorfer, Georg Kresse

Abstrakt

We have investigated the oxygen induced structures of the Pd(1 1 0) surface in the pressure range of 10- 5-10- 3 mbar of oxygen, at a sample temperature of around 300 °C. These structures, denoted as "(7 × sqrt(3))" and "(9 × sqrt(3))", are studied in detail by the use of a combination of low-energy electron diffraction, scanning tunneling microscopy, high-resolution core level spectroscopy, and ab-initio simulations. Based on our data a model is proposed for these structures containing segments of Pd atoms in the [1 over(1, ¯) 0] direction, in which the Pd rows are decorated by O atoms in a zig-zag pattern. The segments are periodically separated by displaced Pd atoms. Density functional theory calculations show that the displacements reduce the oxygen induced stress significantly, as compared to a structure with no displacements. The calculations also suggest that the new structures are stabilized by domain formation. © 2008 Elsevier B.V. All rights reserved.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Lund University, Technische Universität Wien

Journal

Surface Science

Band

602

Seiten

2440-2447

Anzahl der Seiten

8

ISSN

0039-6028

DOI

https://doi.org/10.1016/j.susc.2008.05.033

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/e51a8ef8-fb9c-47f6-ad52-81fde4e29e3c