http://w0.rz-berlin.mpg.de/hjfdb/pdf/260e.pdf

Metal deposits on well-ordered oxide films

The role of surface stress in reconstruction, epitaxial growth and stabilization of mesoscopic structures

Notwithstanding half a dozen theoretical publications, well-converged density- functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.

The CO/Pt(111) puzzle

Density functional theory is used to study the adsorption of carbon monoxide, oxygen and nitrogen on various
 Au/Pd(111) bimetallic alloy surfaces. By varying the Au content in the surface we are able to make a clear separation
 into geometrical (or ensemble) effects and electronic (or ligand) effects determining the adsorption properties.

Ligand and ensemble effects in adsorption on alloy surfaces

http://w0.rz-berlin.mpg.de/hjfdb/pdf/291e.pdf

Clusters and islands on oxides: from catalysis via electronics and magnetism to optics

A photoelectron diffraction study of ordered structures in the chemisorption system Pd{111}-CO

Vibrational spectroscopy has indicated that the ordered overlayers formed by CO on metal surfaces at high coverage are not “compression” structures, or “floating” phases, but rather coincident site lattices in which the molecules remain adsorbed on high symmetry sites. In an equivalent description such layers may be regarded as a mixture of phase and anti-phase domains of a lower coverage structure separated by regularly spaced domain walls (solitons), at which the local CO density is higher. Due to the flat potential energy surface the molecules at the domain walls can adjust to the repulsive CO-CO interaction by moving off the high symmetry sites. The soliton model has the advantage of providing a convenient description of the formation of such phases and of the transitions from one phase to another. In the present paper low energy electron diffraction (LEED) and infrared spectroscopy are used to illustrate these phenomena in the adsorption systems Pt{111}-CO and Pd{111}-CO.

Werner Berndt

Papers

A photoelectron diffraction study of ordered structures in the chemisorption system Pd{111}-CO

Understanding the structure of high coverage CO adlayers

The adsorption of sulphur on Pd(111). I: A LEED analysis of the (sqrt{2} x sqrt{3}) R 30° adsorbate structure

Low-energy electron-diffraction analysis of the (√7 × √7)R19.1°-S adsorbate structure on the Pd(111) surface

A LEED analysis of c(2 × 2)S on Pd(100)