Ultrathin Pd and Pt Films on W(211)
Artikel i vetenskaplig tidskrift, 2003
The transition metals Pd and Pt have, in bulk, approximately the same
nearest neighbor distance as tungsten, so that ultrathin Pd or Pt films
can be grown on W substrates without creating significant strain.
In the present work we study
ultrathin Pd and Pt films on the atomically rough W(211) surface by
first-principles density-functional theory (DFT) methods.
Previous experiments, summarized here, have shown that in films
thicker than 1 physical monolayer (PML), tungsten atoms of the substrate
diffuse into the film to create alloys. Both to
confirm the alloy formation from theory and to help characterize the alloys
we present studies of Pd and Pt films with included W atoms. The DFT results
allow us to indicate the energetically preferred alloy structures.