A theoretical study on the stability of different submonolayers or monolayer of lead adsorbed on Au(100)

MARIANA ISABEL ROJAS

JOURNAL OF ELECTROANALYTICAL CHEMISTRY - (Print)

ELSEVIER SCIENCE SA

Año: 1996 vol. 405 p. 33 - 38

1572-6657

The aim of the present work was to carry out a theoretical study on the stability of the different submonolayers of lead adsorbed on the (100) monocristaline surface of gold observed during the growth of the first monolayer of lead. The calculations were performed using the atom superposition and electron delocalization molecular orbital methodology in the cluster approximation, considering separately the interactions adsorbate/substrate and adsorbate/adsorbate. The present model provided the corresponding structures of minimum energy with respect to the symmetry group detected from low energy electron diffraction measurements reprorted in the literature. Finally, theoretical results about the stability of the different submonolayer adsorbed are compared with experimental data.