A low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au

Abstract

Aluminium adsorptions on Pt(111),Ir(111) and Au(111) surface are studied systematically by using the density function theory. Four highly symmetric sites, namely face-centered cubic(fcc)-hollow,hexagonal close-packed(hcp)-hollow, top and bridge sites, are adopted. We calculate atomic geometry， average binding energy and differences in electron density among the three systems. The Mulliken charge population analyses and the projected densities of states of the three systems are also discussed. It is found that the hcp-hollow site is the energetically favorable site for Pt(111)and Ir(111) surfaces, but the energetically favorable site is the fcc-hollow site for Au(111) surface.