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

Publication ,  Journal Article
Kostelník, P; Seriani, N; Kresse, G; Mikkelsen, A; Lundgren, E; Blum, V; Šikola, T; Varga, P; Schmid, M
Published in: Surface Science
March 15, 2007

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.

Duke Scholars

Published In

Surface Science

DOI

ISSN

0039-6028

Publication Date

March 15, 2007

Volume

601

Issue

6

Start / End Page

1574 / 1581

Related Subject Headings

  • Chemical Physics
  • 5108 Quantum physics
  • 5104 Condensed matter physics
  • 3406 Physical chemistry
  • 0306 Physical Chemistry (incl. Structural)
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics
 

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Kostelník, P., Seriani, N., Kresse, G., Mikkelsen, A., Lundgren, E., Blum, V., … Schmid, M. (2007). The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study. Surface Science, 601(6), 1574–1581. https://doi.org/10.1016/j.susc.2007.01.026
Kostelník, P., N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Šikola, P. Varga, and M. Schmid. “The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study.” Surface Science 601, no. 6 (March 15, 2007): 1574–81. https://doi.org/10.1016/j.susc.2007.01.026.
Kostelník P, Seriani N, Kresse G, Mikkelsen A, Lundgren E, Blum V, et al. The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study. Surface Science. 2007 Mar 15;601(6):1574–81.
Kostelník, P., et al. “The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study.” Surface Science, vol. 601, no. 6, Mar. 2007, pp. 1574–81. Scopus, doi:10.1016/j.susc.2007.01.026.
Kostelník P, Seriani N, Kresse G, Mikkelsen A, Lundgren E, Blum V, Šikola T, Varga P, Schmid M. The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study. Surface Science. 2007 Mar 15;601(6):1574–1581.
Journal cover image

Published In

Surface Science

DOI

ISSN

0039-6028

Publication Date

March 15, 2007

Volume

601

Issue

6

Start / End Page

1574 / 1581

Related Subject Headings

  • Chemical Physics
  • 5108 Quantum physics
  • 5104 Condensed matter physics
  • 3406 Physical chemistry
  • 0306 Physical Chemistry (incl. Structural)
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics