Structure of the Au/Pd(100) alloy surface

Michael Garvey, Jorge A. Boscoboinik, Luke Burkholder, Joshua Walker, Craig Plaisance, Matthew Neurock, Wilfred T. Tysoe

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


The distribution of gold atoms on the surface of a Au/Pd(100) alloy with various gold coverages was explored using density functional theory (DFT) calculations and measurements of the low-energy electron diffraction (LEED) patterns. DFT calculation revealed the presence of first-, second-, and third-neighbor interactions. This contrasts the behavior of Au/Pd(111) alloys, where there were only nearest-neighbor interactions between the surface gold and palladium atoms. The presence of longer-range interactions was confirmed by LEED, which showed c(2 × 2) structures for palladium coverages between 0.5 and ∼0.75 monolayers (ML) and a (3 × 3) pattern between 0.5 and ∼0.85 ML. The surface structure was simulated using first-, second-, and third-neighbor interactions using Monte Carlo methods and was successfully able to reproduce the experimentally observed LEED patterns. The simulations were then used to calculate the variation in coverage of bridge-bonded carbon monoxide on the Au/Pd(100) alloy as a function of alloy composition, which also agreed well with experiment.

Original languageEnglish (US)
Pages (from-to)4692-4697
Number of pages6
JournalJournal of Physical Chemistry C
Issue number7
StatePublished - Feb 23 2012

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