Off lattice Monte Carlo simulations of low dimensional deposit on Pt(111)

OSCAR ALEJANDRO OVIEDO; MARIANA ISABEL ROJAS; EZEQUIEL PEDRO MARCOS LEIVA

San Luis, Argentina

Workshop; Workshop on Molecular and Particle Processes at Solid Surfaces; 2004

In the present work, the deposition of Ag, Cu and Pd on real Pt(111) surfaces was studied by means of off lattice Monte Carlo simulations (MC) with embedded atom method potentials (EAM) in the canonical ensemble (NVT) at 300 K. The deposit can be classified by its lattice periodicity and considered as a low dimensional structure. The structural and energetic properties of low dimensional surface defects (iD, 0<i<2) was also consideredd, such as vacancy (0D); kink (0D) and steps (1D). The adsorption of Ag, Cu and Pd on Pt(111) surface with defects was studied with the dimensionality of the surface defect. When the coverage increases, the decoration of monoatomic steps is completed first, then starting the coverage on the terraces. From the analysis of the adsorption energies per atom, it is observed that this increases with the increase of the dimensionality. The results are in agreement with experimental measurements of literature.