Theoretical Study about the Adsorption of Lead on (111), (100), (110) Monocrystalline Surfaces of Gold

M. I. ROJAS, S. A. DASSIE AND . P. M. LEIVA

AKAD VERLAGSGESELLSCH GEEST & PORTIG

Año: 1994 vol. 185 p. 33 - 33

he adsorption of a single lead atom on the three main single crystal surfaces of gold is theoretically studied, and the minimal energy position for the adsórbate is determined in all cases. The calculations are performed using the extended Hückel method including core repulsions, and the substrate is represented in the cluster approximation. The adsorption is found to take place on a hollow site for the three faces, the 111 face showing also an alternative on atop adsorption site. The stability of the adsorbed atom is found to increase in the order (111) < (100) < (110). The theoretical results for the adsorption energy are compared with experimental data.