Density functional calculations of the absorption and magnetic properties of oxygen molecule on Au(110)

Studies of the Kondo effect in molecular magnets and molecular junctions capture extensive attention of experimentalists and theorists. Our low temperature STM experiments revealed fascinating features of O$_{2}$ on the reconstructed Au(110) surface. O$_{2}$ forms alternating zig-zag and ying-yang rows on Au(110) and displays sizeable Kondo effect. Density functional calculations were performed to understand the driving force for the unusual structure and magnetic properties. Using the fixed triplet state of O$_{2}$, the optimized atomic structure resembles the experimental topography well. The magnetization of O$_{2}$ is stable with regular density functional calculations, 1.97 $\mu _{B}$ from. We will discuss the pattern of Kondo clouds in view of molecular orbitals and density of states. Extensive experimental and theoretical data allow comprehensive understanding of the essence of spin polarization and spatial Kondo effect in molecular systems.