Publication detail

The Pd(100)-(SQRT(5)xSQRT(5))R27-O surface oxide: a LEED, DFT and STM study

KOSTELNÍK, P. SERIANI, N. KRESSE, G. MIKKELSEN, A. LUNDGREN, E. BLUM, V. ŠIKOLA, T. VARGA, P. SCHMID, M.

Original Title

The Pd(100)-(SQRT(5)xSQRT(5))R27-O surface oxide: a LEED, DFT and STM study

Type

journal article - other

Language

English

Original Abstract

Using low energy electron diffraction (LEED), density functional theory (DFT) and scanning tunneling microscopy (STM), we have re-analyzed the Pd(100)-(SQRT(5)xSQRT(5))R27-O surface oxide structure consisting, in the most recent model, of a strained PdO(101) layer on top of the Pd(100) 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(101) model is essentially correct. However, compared to the previous study, there is a horizontal shift of the PdO(101) layer with respect to the Pd(100) 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.

Keywords

Palladium; Oxidation; Low energy electron diffraction (LEED); Density functional calculations; Scanning tunneling microscopy; Low index single crystal surfaces; Surface structure

Authors

KOSTELNÍK, P.; SERIANI, N.; KRESSE, G.; MIKKELSEN, A.; LUNDGREN, E.; BLUM, V.; ŠIKOLA, T.; VARGA, P.; SCHMID, M.

RIV year

2007

Released

25. 1. 2007

ISBN

0039-6028

Periodical

Surface Science

Year of study

601

Number

6

State

Kingdom of the Netherlands

Pages from

1574

Pages to

1581

Pages count

8

BibTex

@article{BUT45086,
  author="Petr {Kostelník} and Nicola {Seriani} and G. {Kresse} and Anders {Mikkelsen} and E. {Lundgren} and Volker {Blum} and Tomáš {Šikola} and P. {Varga} and Michael {Schmid}",
  title="The Pd(100)-(SQRT(5)xSQRT(5))R27-O surface oxide: a LEED, DFT and STM study",
  journal="Surface Science",
  year="2007",
  volume="601",
  number="6",
  pages="1574--1581",
  issn="0039-6028"
}