Author:

Keywords:

"macroscopic atom" model (mam), monte carlo simulations, platinum, surface segregation, surface thermodynamics, tin, ray photoelectron diffraction, energy-electron-diffraction, transition-metals, sn adatoms, alloys, methanol, oxidation, catalysts, pt(111), heat, Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Materials Science, Coatings & Films, Physics, Applied, Physics, Condensed Matter, Chemistry, Materials Science, Physics, "Macroscopic Atom" Model (MAM), Monte Carlo simulations, RAY PHOTOELECTRON DIFFRACTION, ENERGY-ELECTRON-DIFFRACTION, TRANSITION-METALS, SN ADATOMS, ALLOYS, METHANOL, OXIDATION, CATALYSTS, PT(111), HEAT, Applied Physics

Abstract:

The temperature dependent segregation and ordering phenomena at the Pt3Sn(111) surface are modelled by means of Monte Carlo simulations combined with the "Macroscopic Atom" Model (MAM). The results are compared with experimental data by Ceelen et al. [W.C.A.N. Ceelen, A.W. Denier van der Gon, M.A. Reijme, H.H. Brongersma, I. Spolveri, A. Atrei, U. Bardi, Surf. Sci. 406 (1998) 264]. It appears from the simulations that the experimentally observed (root 3 x root 3)R30 degrees structure at 700 K in the increasing temperature trajectory is a consequence of two factors: a preferential sputtering in the cleaning procedure and a limited atomic mobility, at lower temperatures restricted to the two outermost layers. It is thus induced by the sample preparation and hence merely an artefact rather than an intrinsic property. Only for temperatures between 1000 and 1200 K is full equilibrium between surface and bulk reached. The endothermic Sn segregation and corresponding (2 x 2) order at these temperatures are also evidenced in the MAM calculations that are in good agreement with the experimental data. (C) 2000 Elsevier Science B.V. All rights reserved.