Detail publikace

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.

Originální název

Typ

článek v časopise - ostatní, Jost

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

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

Rok RIV

2007

Vydáno

25. 1. 2007

ISSN

0039-6028

Periodikum

Surface Science

Ročník

601

Číslo

Stát

Nizozemsko

Strany od

1574

Strany do

1581

Strany počet

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"
}