The Structure of the Chiral Pt{531} Surface: A Combined LEED and DFT Study

S. R. PUISTO; G. HELD; V. RANEA; S. J. JENKINS,; E. E. MOLA; D. A. KING

JOURNAL OF PHYSICAL CHEMISTRY B

Año: 2005 vol. 109 p. 22456 - 22462

1089-5647

The structure of the chiral kinked Pt{531} surface has been determined by low-energy electron diffraction intensity-versus-energy (LEED-IV) analysis and density functional theory (DFT). Large contractions and expansions of the vertical interlayer distances with respect to the bulk-terminated surface geometry were found for the first six layers (LEED: d12 ) 0.44 Å, d23 ) 0.69 Å, d34 ) 0.49 Å, d45 ) 0.95 Å, d56 ) 0.56 Å; DFT: d12 ) 0.51 Å, d23 ) 0.55 Å, d34 ) 0.74 Å, d45 ) 0.78 Å, d56 ) 0.63 Å; dbulk ) 0.66 Å). Energy-dependent cancellations of LEED spots over unusually large energy ranges, up to 100 eV, can be explained by surface roughness and reproduced by applying a model involving 0.25 ML of vacancies and adatoms in the scattering calculations. The agreement between the results from LEED and DFT is not as good as in other cases, which could be due to this roughness of the real surface.