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The Pd (100)-(root 5 x root 5)R27 degrees-O surface oxide: A LEED, DFT and STM study

Kostelnik, Petr; Seriani, Nicola; Kresse, Georg; Mikkelsen, Anders LU ; Lundgren, Edvin LU ; Blum, Volker; Sikola, Tomas; Varga, Peter and Schmid, Michael (2007) In Surface Science 601(6). p.1574-1581
Abstract
Using low energy electron diffraction (LEED), density functional theory (DFT) and scanning tunneling microscopy (STM), we have re-analyzed the Pd(100)-(root 5 x root 5)R27 degrees-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(P) 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 (R-P = 0.162) are in... (More)
Using low energy electron diffraction (LEED), density functional theory (DFT) and scanning tunneling microscopy (STM), we have re-analyzed the Pd(100)-(root 5 x root 5)R27 degrees-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(P) 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 (R-P = 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. (c) 2007 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
scanning tunneling microscopy, functional calculations, density, low energy electron diffraction (LEED), palladium, oxidation, low index, single crystal surfaces, surface structure
in
Surface Science
volume
601
issue
6
pages
1574 - 1581
publisher
Elsevier
external identifiers
  • wos:000245616400020
  • scopus:33847716689
ISSN
0039-6028
DOI
10.1016/j.susc.2007.01.026
language
English
LU publication?
yes
id
15d44285-eafc-4283-8d50-99363b03cd69 (old id 666212)
date added to LUP
2007-12-12 09:08:00
date last changed
2017-11-05 04:34:25
@article{15d44285-eafc-4283-8d50-99363b03cd69,
  abstract     = {Using low energy electron diffraction (LEED), density functional theory (DFT) and scanning tunneling microscopy (STM), we have re-analyzed the Pd(100)-(root 5 x root 5)R27 degrees-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(P) 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 (R-P = 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. (c) 2007 Elsevier B.V. All rights reserved.},
  author       = {Kostelnik, Petr and Seriani, Nicola and Kresse, Georg and Mikkelsen, Anders and Lundgren, Edvin and Blum, Volker and Sikola, Tomas and Varga, Peter and Schmid, Michael},
  issn         = {0039-6028},
  keyword      = {scanning tunneling microscopy,functional calculations,density,low energy electron diffraction (LEED),palladium,oxidation,low index,single crystal surfaces,surface structure},
  language     = {eng},
  number       = {6},
  pages        = {1574--1581},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {The Pd (100)-(root 5 x root 5)R27 degrees-O surface oxide: A LEED, DFT and STM study},
  url          = {http://dx.doi.org/10.1016/j.susc.2007.01.026},
  volume       = {601},
  year         = {2007},
}