Chainlike Au−O Structures on Au(110)-(1 × <i>r</i>) Surfaces Calculated from First Principles

Abstract

We present density functional theory calculations of the adsorption of atomic oxygen on the Au(110) surface. The stability of oxygen adstructures on various (1 × r) reconstructed surfaces has been investigated, considering experimentally typical ultrahigh vacuum (UHV) conditions. Three Au−O chainlike structures have been identified to be especially stable under specific temperature and pressure conditions. These chain structures are clearly favored over oxygen conglomerates on the (1 × r) surfaces and represent the most stable form of chemisorbed atomic oxygen on Au(110) surfaces.